FMO DATABASE

FMODB ID: 3ZNML

Calculation Name: 2RB4-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UHL0

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1864662.522927
FMO2-HF: Nuclear repulsion	1795466.382065
FMO2-HF: Total energy	-69196.140863
FMO2-MP2: Total energy	-69395.706994

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:307:LEU)

Summations of interaction energy for fragment #1(A:307:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
40.999	40.407	17.278	-5.493	-11.196	-0.032

Interaction energy analysis for fragmet #1(A:307:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	309	LEU	0	0.081	0.034	3.915	-2.753	-0.916	-0.019	-0.906	-0.913	-0.002
131	A	437	ARG	0	-0.080	-0.023	1.852	1.656	-1.816	14.386	-3.589	-7.326	-0.019
132	A	438	PHE	0	-0.035	-0.015	2.235	-5.538	-4.495	2.911	-0.998	-2.957	-0.011
4	A	310	ASN	0	0.066	0.029	6.683	0.596	0.596	0.000	0.000	0.000	0.000
5	A	311	ASN	0	-0.037	-0.009	9.190	2.515	2.515	0.000	0.000	0.000	0.000
6	A	312	ILE	0	-0.003	-0.015	11.352	0.420	0.420	0.000	0.000	0.000	0.000
7	A	313	ARG	1	0.931	0.980	13.684	15.403	15.403	0.000	0.000	0.000	0.000
8	A	314	GLN	0	0.021	0.029	14.995	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	315	TYR	0	-0.019	-0.032	18.618	0.066	0.066	0.000	0.000	0.000	0.000
10	A	316	TYR	0	-0.050	-0.035	22.122	-0.577	-0.577	0.000	0.000	0.000	0.000
11	A	317	VAL	0	0.065	0.036	24.931	0.232	0.232	0.000	0.000	0.000	0.000
12	A	318	LEU	0	-0.002	0.011	28.335	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	319	CYS	0	-0.084	-0.033	30.320	0.182	0.182	0.000	0.000	0.000	0.000
14	A	320	GLU	-1	-0.877	-0.932	33.106	-8.197	-8.197	0.000	0.000	0.000	0.000
15	A	321	HIS	0	0.033	0.012	35.077	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	322	ARG	1	0.850	0.901	32.153	9.050	9.050	0.000	0.000	0.000	0.000
17	A	323	LYS	1	0.910	0.954	32.883	8.188	8.188	0.000	0.000	0.000	0.000
18	A	324	ASP	-1	-0.766	-0.878	34.335	-8.819	-8.819	0.000	0.000	0.000	0.000
19	A	325	LYS	1	0.851	0.929	27.898	11.060	11.060	0.000	0.000	0.000	0.000
20	A	326	TYR	0	-0.078	-0.080	29.562	-0.548	-0.548	0.000	0.000	0.000	0.000
21	A	327	GLN	0	0.021	0.019	31.437	0.095	0.095	0.000	0.000	0.000	0.000
22	A	328	ALA	0	0.047	0.016	29.290	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	329	LEU	0	-0.037	-0.024	25.033	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	330	CYS	0	-0.050	-0.032	28.357	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	331	ASN	0	0.015	0.015	31.085	0.206	0.206	0.000	0.000	0.000	0.000
26	A	332	ILE	0	0.031	0.017	24.252	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	333	TYR	0	-0.052	-0.052	24.607	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	334	GLY	0	-0.021	0.008	28.257	0.115	0.115	0.000	0.000	0.000	0.000
29	A	335	SER	0	-0.062	-0.007	28.506	0.262	0.262	0.000	0.000	0.000	0.000
30	A	336	ILE	0	0.014	0.004	23.502	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	337	THR	0	-0.031	-0.026	24.085	0.134	0.134	0.000	0.000	0.000	0.000
32	A	338	ILE	0	0.040	0.030	21.980	-0.569	-0.569	0.000	0.000	0.000	0.000
33	A	339	GLY	0	0.008	0.024	20.852	-0.504	-0.504	0.000	0.000	0.000	0.000
34	A	340	GLN	0	-0.134	-0.087	18.237	0.091	0.091	0.000	0.000	0.000	0.000
35	A	341	ALA	0	0.060	0.032	18.986	-0.617	-0.617	0.000	0.000	0.000	0.000
36	A	342	ILE	0	-0.055	-0.024	14.615	0.277	0.277	0.000	0.000	0.000	0.000
37	A	343	ILE	0	0.036	0.022	18.785	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	344	PHE	0	-0.015	-0.019	15.154	0.127	0.127	0.000	0.000	0.000	0.000
39	A	345	CYS	0	-0.012	0.004	21.056	0.397	0.397	0.000	0.000	0.000	0.000
40	A	346	GLN	0	0.040	0.022	22.478	-0.570	-0.570	0.000	0.000	0.000	0.000
41	A	347	THR	0	-0.004	-0.012	25.188	0.344	0.344	0.000	0.000	0.000	0.000
42	A	348	ARG	1	0.999	0.973	24.402	11.910	11.910	0.000	0.000	0.000	0.000
43	A	349	ARG	1	0.944	0.988	29.319	8.774	8.774	0.000	0.000	0.000	0.000
44	A	350	ASN	0	0.016	-0.008	29.053	0.700	0.700	0.000	0.000	0.000	0.000
45	A	351	ALA	0	0.050	0.030	26.586	0.105	0.105	0.000	0.000	0.000	0.000
46	A	352	LYS	1	0.874	0.921	28.184	9.438	9.438	0.000	0.000	0.000	0.000
47	A	353	TRP	0	-0.106	-0.046	31.356	0.106	0.106	0.000	0.000	0.000	0.000
48	A	354	LEU	0	0.088	0.041	26.766	0.128	0.128	0.000	0.000	0.000	0.000
49	A	355	THR	0	-0.019	-0.032	28.943	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	356	VAL	0	-0.042	-0.014	30.442	0.125	0.125	0.000	0.000	0.000	0.000
51	A	357	GLU	-1	-0.842	-0.922	32.721	-8.490	-8.490	0.000	0.000	0.000	0.000
52	A	358	MET	0	0.017	0.009	26.560	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	359	ILE	0	-0.068	-0.025	30.871	0.031	0.031	0.000	0.000	0.000	0.000
54	A	360	GLN	0	-0.069	-0.040	33.421	0.177	0.177	0.000	0.000	0.000	0.000
55	A	361	ASP	-1	-0.818	-0.860	33.618	-8.553	-8.553	0.000	0.000	0.000	0.000
56	A	362	GLY	0	-0.032	-0.004	34.228	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	363	HIS	0	-0.008	-0.002	27.720	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	364	GLN	0	-0.019	-0.011	26.922	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	365	VAL	0	0.018	-0.001	26.090	-0.506	-0.506	0.000	0.000	0.000	0.000
60	A	366	SER	0	-0.033	-0.004	23.221	0.109	0.109	0.000	0.000	0.000	0.000
61	A	367	LEU	0	0.025	0.003	24.435	-0.304	-0.304	0.000	0.000	0.000	0.000
62	A	368	LEU	0	-0.003	-0.002	19.258	0.159	0.159	0.000	0.000	0.000	0.000
63	A	369	SER	0	0.041	0.005	23.284	-0.340	-0.340	0.000	0.000	0.000	0.000
64	A	370	GLY	0	-0.078	-0.039	24.950	-0.435	-0.435	0.000	0.000	0.000	0.000
65	A	371	GLU	-1	-0.842	-0.894	26.548	-9.573	-9.573	0.000	0.000	0.000	0.000
66	A	372	LEU	0	-0.037	0.009	24.741	0.208	0.208	0.000	0.000	0.000	0.000
67	A	373	THR	0	0.018	-0.019	27.063	-0.241	-0.241	0.000	0.000	0.000	0.000
68	A	374	VAL	0	0.025	0.010	23.319	-0.392	-0.392	0.000	0.000	0.000	0.000
69	A	375	GLU	-1	-0.809	-0.894	24.038	-10.706	-10.706	0.000	0.000	0.000	0.000
70	A	376	GLN	0	0.028	0.021	25.839	-0.292	-0.292	0.000	0.000	0.000	0.000
71	A	377	ARG	1	0.873	0.916	20.050	13.129	13.129	0.000	0.000	0.000	0.000
72	A	378	ALA	0	0.006	0.010	20.918	-0.459	-0.459	0.000	0.000	0.000	0.000
73	A	379	SER	0	-0.002	-0.002	21.709	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	380	ILE	0	-0.025	-0.015	21.717	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	381	ILE	0	0.017	0.006	16.685	-0.303	-0.303	0.000	0.000	0.000	0.000
76	A	382	GLN	0	-0.067	-0.040	18.629	-0.841	-0.841	0.000	0.000	0.000	0.000
77	A	383	ARG	1	0.836	0.902	19.957	10.857	10.857	0.000	0.000	0.000	0.000
78	A	384	PHE	0	0.036	0.033	16.195	0.088	0.088	0.000	0.000	0.000	0.000
79	A	385	ARG	1	0.872	0.937	11.246	18.069	18.069	0.000	0.000	0.000	0.000
80	A	386	ASP	-1	-0.865	-0.920	17.204	-12.597	-12.597	0.000	0.000	0.000	0.000
81	A	387	GLY	0	0.019	0.015	19.913	0.518	0.518	0.000	0.000	0.000	0.000
82	A	388	LYS	1	0.859	0.920	21.364	11.599	11.599	0.000	0.000	0.000	0.000
83	A	389	GLU	-1	-0.795	-0.873	22.698	-10.437	-10.437	0.000	0.000	0.000	0.000
84	A	390	LYS	1	0.856	0.919	22.280	11.328	11.328	0.000	0.000	0.000	0.000
85	A	391	VAL	0	0.033	0.026	22.192	-0.548	-0.548	0.000	0.000	0.000	0.000
86	A	392	LEU	0	-0.025	-0.001	17.683	0.240	0.240	0.000	0.000	0.000	0.000
87	A	393	ILE	0	0.065	0.045	20.964	-0.587	-0.587	0.000	0.000	0.000	0.000
88	A	394	THR	0	-0.024	-0.020	18.488	0.208	0.208	0.000	0.000	0.000	0.000
89	A	395	THR	0	-0.029	-0.023	21.920	0.152	0.152	0.000	0.000	0.000	0.000
90	A	396	ASN	0	-0.029	0.001	16.708	0.769	0.769	0.000	0.000	0.000	0.000
91	A	397	VAL	0	0.067	0.026	16.164	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	398	CYS	-1	-0.887	-0.827	11.657	-26.173	-26.173	0.000	0.000	0.000	0.000
93	A	399	ALA	0	0.102	0.042	11.306	1.532	1.532	0.000	0.000	0.000	0.000
94	A	400	ARG	1	0.976	0.945	8.118	25.609	25.609	0.000	0.000	0.000	0.000
95	A	401	GLY	0	-0.041	-0.014	9.860	1.496	1.496	0.000	0.000	0.000	0.000
96	A	402	ILE	0	-0.013	-0.009	11.742	0.855	0.855	0.000	0.000	0.000	0.000
97	A	403	ASP	-1	-0.839	-0.922	9.613	-24.351	-24.351	0.000	0.000	0.000	0.000
98	A	404	VAL	0	-0.018	-0.003	9.857	-1.564	-1.564	0.000	0.000	0.000	0.000
99	A	405	LYS	1	0.924	0.933	11.509	18.822	18.822	0.000	0.000	0.000	0.000
100	A	406	GLN	0	0.024	0.020	12.581	0.176	0.176	0.000	0.000	0.000	0.000
101	A	407	VAL	0	-0.055	-0.010	13.820	0.966	0.966	0.000	0.000	0.000	0.000
102	A	408	THR	0	-0.065	-0.048	14.523	-1.173	-1.173	0.000	0.000	0.000	0.000
103	A	409	ILE	0	0.036	0.029	16.886	-0.240	-0.240	0.000	0.000	0.000	0.000
104	A	410	VAL	0	-0.028	-0.014	14.108	0.031	0.031	0.000	0.000	0.000	0.000
105	A	411	VAL	0	0.039	0.014	17.379	0.280	0.280	0.000	0.000	0.000	0.000
106	A	412	ASN	0	-0.037	-0.012	17.921	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	413	PHE	0	0.041	0.003	21.240	0.451	0.451	0.000	0.000	0.000	0.000
108	A	414	ASP	-1	-0.785	-0.893	23.966	-10.935	-10.935	0.000	0.000	0.000	0.000
109	A	415	LEU	0	0.059	0.039	23.362	-0.821	-0.821	0.000	0.000	0.000	0.000
110	A	416	PRO	0	-0.049	-0.011	18.927	0.016	0.016	0.000	0.000	0.000	0.000
111	A	417	VAL	0	0.016	0.016	20.721	-0.476	-0.476	0.000	0.000	0.000	0.000
112	A	418	LYS	1	0.788	0.892	16.164	18.214	18.214	0.000	0.000	0.000	0.000
113	A	419	GLN	0	-0.003	-0.008	21.598	0.440	0.440	0.000	0.000	0.000	0.000
114	A	420	GLY	0	-0.019	-0.005	25.081	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	421	GLU	-1	-0.787	-0.895	26.613	-11.458	-11.458	0.000	0.000	0.000	0.000
116	A	422	GLU	-1	-0.842	-0.899	21.935	-13.639	-13.639	0.000	0.000	0.000	0.000
117	A	423	PRO	0	0.043	0.015	20.204	-0.363	-0.363	0.000	0.000	0.000	0.000
118	A	424	ASP	-1	-0.818	-0.898	16.201	-19.625	-19.625	0.000	0.000	0.000	0.000
119	A	425	TYR	0	0.025	0.002	14.451	-1.227	-1.227	0.000	0.000	0.000	0.000
120	A	426	GLU	-1	-0.873	-0.918	9.566	-32.334	-32.334	0.000	0.000	0.000	0.000
121	A	427	THR	0	-0.035	-0.040	12.194	-1.603	-1.603	0.000	0.000	0.000	0.000
122	A	428	TYR	0	-0.016	-0.026	14.153	-0.338	-0.338	0.000	0.000	0.000	0.000
123	A	429	LEU	0	0.004	0.003	7.299	-0.789	-0.789	0.000	0.000	0.000	0.000
124	A	430	HIS	1	0.707	0.745	9.603	24.673	24.673	0.000	0.000	0.000	0.000
125	A	431	ARG	1	0.834	0.920	10.668	16.332	16.332	0.000	0.000	0.000	0.000
126	A	432	ILE	0	0.053	0.041	12.520	0.282	0.282	0.000	0.000	0.000	0.000
127	A	433	GLY	0	0.059	0.044	9.185	0.041	0.041	0.000	0.000	0.000	0.000
128	A	434	ARG	1	0.844	0.940	5.657	30.573	30.573	0.000	0.000	0.000	0.000
129	A	435	THR	0	0.071	0.030	5.860	-3.800	-3.800	0.000	0.000	0.000	0.000
130	A	436	GLY	0	0.080	0.023	7.917	-0.478	-0.478	0.000	0.000	0.000	0.000
133	A	439	GLY	0	0.026	0.013	5.969	4.096	4.096	0.000	0.000	0.000	0.000
134	A	440	LYS	1	0.850	0.931	8.169	29.253	29.253	0.000	0.000	0.000	0.000
135	A	441	LYS	1	0.970	0.987	11.403	18.588	18.588	0.000	0.000	0.000	0.000
136	A	442	GLY	0	-0.031	-0.018	13.200	1.323	1.323	0.000	0.000	0.000	0.000
137	A	443	LEU	0	0.052	0.024	14.517	-0.974	-0.974	0.000	0.000	0.000	0.000
138	A	444	ALA	0	-0.010	0.005	15.618	-0.364	-0.364	0.000	0.000	0.000	0.000
139	A	445	PHE	0	0.075	0.038	17.608	0.145	0.145	0.000	0.000	0.000	0.000
140	A	446	ASN	0	-0.040	-0.023	19.629	-0.663	-0.663	0.000	0.000	0.000	0.000
141	A	447	MET	0	0.004	0.007	22.910	0.401	0.401	0.000	0.000	0.000	0.000
142	A	448	ILE	0	-0.046	-0.023	24.457	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	449	GLU	-1	-0.888	-0.938	28.379	-9.514	-9.514	0.000	0.000	0.000	0.000
144	A	450	VAL	0	-0.001	-0.018	30.882	-0.274	-0.274	0.000	0.000	0.000	0.000
145	A	451	ASP	-1	-0.902	-0.954	32.127	-9.643	-9.643	0.000	0.000	0.000	0.000
146	A	452	GLU	-1	-0.828	-0.919	27.399	-11.771	-11.771	0.000	0.000	0.000	0.000
147	A	453	LEU	0	-0.016	-0.005	26.989	-0.617	-0.617	0.000	0.000	0.000	0.000
148	A	454	PRO	0	0.003	0.004	26.595	-0.477	-0.477	0.000	0.000	0.000	0.000
149	A	455	SER	0	0.028	0.010	24.458	-0.346	-0.346	0.000	0.000	0.000	0.000
150	A	456	LEU	0	0.014	0.006	21.615	-0.885	-0.885	0.000	0.000	0.000	0.000
151	A	457	MET	0	-0.003	-0.001	21.862	-0.615	-0.615	0.000	0.000	0.000	0.000
152	A	458	LYS	1	0.825	0.892	21.863	12.198	12.198	0.000	0.000	0.000	0.000
153	A	459	ILE	0	-0.051	-0.030	17.005	-1.034	-1.034	0.000	0.000	0.000	0.000
154	A	460	GLN	0	0.000	0.002	17.368	-0.990	-0.990	0.000	0.000	0.000	0.000
155	A	461	ASP	-1	-0.928	-0.960	18.037	-15.821	-15.821	0.000	0.000	0.000	0.000
156	A	462	HIS	1	0.900	0.960	13.060	19.889	19.889	0.000	0.000	0.000	0.000
157	A	463	PHE	0	-0.065	-0.053	10.752	-1.968	-1.968	0.000	0.000	0.000	0.000
158	A	464	ASN	0	-0.023	0.004	14.024	-0.284	-0.284	0.000	0.000	0.000	0.000
159	A	465	SER	0	-0.016	-0.005	14.504	-0.683	-0.683	0.000	0.000	0.000	0.000
160	A	466	SER	0	-0.053	-0.032	16.657	0.338	0.338	0.000	0.000	0.000	0.000
161	A	467	ILE	0	0.004	0.009	18.693	-0.495	-0.495	0.000	0.000	0.000	0.000
162	A	468	LYS	1	0.928	0.963	21.211	14.531	14.531	0.000	0.000	0.000	0.000
163	A	469	GLN	0	0.027	0.013	24.346	-0.126	-0.126	0.000	0.000	0.000	0.000
164	A	470	LEU	0	0.008	0.017	25.626	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	471	ASN	0	-0.004	-0.016	28.835	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	472	ALA	0	-0.020	-0.013	31.517	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	473	GLU	-1	-0.954	-0.993	32.549	-9.083	-9.083	0.000	0.000	0.000	0.000
168	A	474	ASP	-1	-0.900	-0.944	28.318	-10.984	-10.984	0.000	0.000	0.000	0.000
169	A	475	MET	0	-0.041	-0.025	29.027	0.202	0.202	0.000	0.000	0.000	0.000
170	A	476	ASP	-2	-1.848	-1.890	24.080	-24.969	-24.969	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:307:LEU)