FMO DATABASE

FMODB ID: 199ZZ

Calculation Name: 2RV8-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RV8

Chain ID: A

ChEMBL ID:

UniProt ID: R4MFJ2

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-987673.057047
FMO2-HF: Nuclear repulsion	936856.937868
FMO2-HF: Total energy	-50816.119179
FMO2-MP2: Total energy	-50966.634466

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:120:MET)

Summations of interaction energy for fragment #1(A:120:MET)

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.
42.651	44.539	-0.025	-0.886	-0.975	-0.001

Interaction energy analysis for fragmet #1(A:120:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.928

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

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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	122	SER	0	0.038	0.009	3.842	0.602	2.322	-0.025	-0.870	-0.824	-0.001
5	A	124	HIS	0	0.002	-0.017	3.926	4.776	4.944	0.000	-0.016	-0.151	0.000
4	A	123	SER	0	-0.028	0.011	7.083	3.499	3.499	0.000	0.000	0.000	0.000
6	A	125	HIS	0	0.040	0.036	8.795	1.135	1.135	0.000	0.000	0.000	0.000
7	A	126	HIS	0	0.045	0.013	11.975	1.206	1.206	0.000	0.000	0.000	0.000
8	A	127	HIS	0	-0.042	-0.029	12.840	0.836	0.836	0.000	0.000	0.000	0.000
9	A	128	HIS	0	0.030	0.028	17.104	0.837	0.837	0.000	0.000	0.000	0.000
10	A	129	HIS	0	-0.031	-0.008	18.175	-0.385	-0.385	0.000	0.000	0.000	0.000
11	A	130	SER	0	0.007	-0.005	20.465	0.705	0.705	0.000	0.000	0.000	0.000
12	A	131	SER	0	-0.028	-0.007	22.653	0.690	0.690	0.000	0.000	0.000	0.000
13	A	132	GLY	0	0.010	0.010	23.854	-0.258	-0.258	0.000	0.000	0.000	0.000
14	A	133	LEU	0	0.028	0.003	23.885	-0.375	-0.375	0.000	0.000	0.000	0.000
15	A	134	VAL	0	-0.019	-0.011	25.433	0.195	0.195	0.000	0.000	0.000	0.000
16	A	135	PRO	0	0.039	0.009	20.534	0.190	0.190	0.000	0.000	0.000	0.000
17	A	136	ARG	1	0.926	0.959	22.212	10.809	10.809	0.000	0.000	0.000	0.000
18	A	137	GLY	0	0.051	0.025	24.475	0.284	0.284	0.000	0.000	0.000	0.000
19	A	138	SER	0	-0.051	-0.007	23.586	-0.350	-0.350	0.000	0.000	0.000	0.000
20	A	139	HIS	0	0.000	0.011	21.069	0.419	0.419	0.000	0.000	0.000	0.000
21	A	140	MET	0	0.039	0.010	25.197	0.186	0.186	0.000	0.000	0.000	0.000
22	A	141	LYS	1	0.933	0.965	23.242	11.829	11.829	0.000	0.000	0.000	0.000
23	A	142	GLY	0	0.043	0.027	20.500	-0.565	-0.565	0.000	0.000	0.000	0.000
24	A	143	ASN	0	-0.022	-0.026	21.107	0.398	0.398	0.000	0.000	0.000	0.000
25	A	144	LYS	1	0.849	0.924	12.921	20.066	20.066	0.000	0.000	0.000	0.000
26	A	145	GLU	-1	-0.811	-0.891	15.239	-19.487	-19.487	0.000	0.000	0.000	0.000
27	A	146	PRO	0	-0.018	0.000	19.255	0.351	0.351	0.000	0.000	0.000	0.000
28	A	147	ARG	1	0.901	0.936	20.957	12.902	12.902	0.000	0.000	0.000	0.000
29	A	148	ASN	0	0.019	-0.001	18.233	0.171	0.171	0.000	0.000	0.000	0.000
30	A	149	VAL	0	-0.022	0.004	16.588	0.458	0.458	0.000	0.000	0.000	0.000
31	A	150	ARG	1	0.880	0.926	19.482	12.321	12.321	0.000	0.000	0.000	0.000
32	A	151	LEU	0	-0.046	-0.010	22.176	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	152	THR	0	0.048	0.017	25.367	0.147	0.147	0.000	0.000	0.000	0.000
34	A	153	PHE	0	-0.025	-0.029	29.150	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	154	ALA	0	0.015	0.017	31.575	0.134	0.134	0.000	0.000	0.000	0.000
36	A	155	ASP	-1	-0.915	-0.952	35.426	-8.414	-8.414	0.000	0.000	0.000	0.000
37	A	156	ILE	0	-0.021	-0.019	30.338	0.062	0.062	0.000	0.000	0.000	0.000
38	A	157	GLU	-1	-0.916	-0.965	28.362	-10.295	-10.295	0.000	0.000	0.000	0.000
39	A	158	LEU	0	-0.030	-0.015	25.058	0.105	0.105	0.000	0.000	0.000	0.000
40	A	159	ASP	-1	-0.766	-0.870	23.095	-12.154	-12.154	0.000	0.000	0.000	0.000
41	A	160	GLU	-1	-0.912	-0.986	17.982	-14.217	-14.217	0.000	0.000	0.000	0.000
42	A	161	GLU	-1	-0.910	-0.931	17.078	-15.767	-15.767	0.000	0.000	0.000	0.000
43	A	162	THR	0	-0.039	-0.047	19.013	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	163	HIS	1	0.834	0.920	20.215	13.506	13.506	0.000	0.000	0.000	0.000
45	A	164	GLU	-1	-0.866	-0.903	22.583	-10.515	-10.515	0.000	0.000	0.000	0.000
46	A	165	VAL	0	-0.020	-0.026	26.141	-0.286	-0.286	0.000	0.000	0.000	0.000
47	A	166	TRP	0	0.028	0.013	28.643	0.356	0.356	0.000	0.000	0.000	0.000
48	A	167	LYS	1	0.886	0.956	32.083	7.988	7.988	0.000	0.000	0.000	0.000
49	A	168	ALA	0	-0.025	-0.010	35.024	0.208	0.208	0.000	0.000	0.000	0.000
50	A	169	GLY	0	0.003	0.006	36.567	0.216	0.216	0.000	0.000	0.000	0.000
51	A	170	GLN	0	-0.058	-0.033	36.979	0.085	0.085	0.000	0.000	0.000	0.000
52	A	171	PRO	0	0.028	0.033	33.062	-0.188	-0.188	0.000	0.000	0.000	0.000
53	A	172	VAL	0	-0.045	-0.037	32.027	0.252	0.252	0.000	0.000	0.000	0.000
54	A	173	SER	0	0.003	-0.004	29.814	-0.338	-0.338	0.000	0.000	0.000	0.000
55	A	174	LEU	0	-0.021	0.002	28.457	0.219	0.219	0.000	0.000	0.000	0.000
56	A	175	SER	0	0.015	-0.012	27.134	-0.339	-0.339	0.000	0.000	0.000	0.000
57	A	176	PRO	0	0.024	-0.002	21.886	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	177	THR	0	0.036	0.025	23.807	-0.509	-0.509	0.000	0.000	0.000	0.000
59	A	178	GLU	-1	-0.833	-0.899	25.819	-10.029	-10.029	0.000	0.000	0.000	0.000
60	A	179	PHE	0	0.066	0.033	20.370	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	180	THR	0	-0.026	-0.027	21.628	-0.397	-0.397	0.000	0.000	0.000	0.000
62	A	181	LEU	0	-0.037	-0.006	23.819	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	182	LEU	0	0.036	0.001	27.007	0.103	0.103	0.000	0.000	0.000	0.000
64	A	183	ARG	1	0.898	0.973	18.952	15.117	15.117	0.000	0.000	0.000	0.000
65	A	184	TYR	0	0.008	0.006	22.570	0.087	0.087	0.000	0.000	0.000	0.000
66	A	185	PHE	0	-0.009	-0.017	24.822	0.268	0.268	0.000	0.000	0.000	0.000
67	A	186	VAL	0	0.010	0.009	26.516	0.258	0.258	0.000	0.000	0.000	0.000
68	A	187	ILE	0	-0.037	-0.017	20.965	0.008	0.008	0.000	0.000	0.000	0.000
69	A	188	ASN	0	-0.080	-0.049	24.270	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	189	ALA	0	0.033	0.028	27.492	0.422	0.422	0.000	0.000	0.000	0.000
71	A	190	GLY	0	-0.038	-0.013	30.713	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	191	THR	0	-0.054	-0.026	29.953	0.280	0.280	0.000	0.000	0.000	0.000
73	A	192	VAL	0	-0.049	-0.029	32.377	0.024	0.024	0.000	0.000	0.000	0.000
74	A	193	LEU	0	0.007	0.016	28.303	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	194	SER	0	0.050	0.009	31.907	0.201	0.201	0.000	0.000	0.000	0.000
76	A	195	LYS	1	0.840	0.899	32.045	8.198	8.198	0.000	0.000	0.000	0.000
77	A	196	PRO	0	0.050	0.024	32.181	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	197	LYS	1	0.949	0.989	25.115	11.603	11.603	0.000	0.000	0.000	0.000
79	A	198	ILE	0	-0.021	-0.023	27.479	-0.446	-0.446	0.000	0.000	0.000	0.000
80	A	199	LEU	0	-0.011	0.006	27.529	-0.306	-0.306	0.000	0.000	0.000	0.000
81	A	200	ASP	-1	-0.898	-0.939	25.214	-12.762	-12.762	0.000	0.000	0.000	0.000
82	A	201	HIS	0	-0.036	-0.031	20.958	-0.294	-0.294	0.000	0.000	0.000	0.000
83	A	202	VAL	0	-0.046	-0.021	22.373	-0.644	-0.644	0.000	0.000	0.000	0.000
84	A	203	TRP	0	0.006	-0.017	23.065	-0.343	-0.343	0.000	0.000	0.000	0.000
85	A	204	ARG	1	0.937	0.974	16.673	16.292	16.292	0.000	0.000	0.000	0.000
86	A	205	TYR	0	-0.088	-0.037	15.016	-0.793	-0.793	0.000	0.000	0.000	0.000
87	A	206	ASP	-1	-0.945	-0.956	20.506	-12.561	-12.561	0.000	0.000	0.000	0.000
88	A	207	PHE	0	-0.008	0.000	23.700	0.382	0.382	0.000	0.000	0.000	0.000
89	A	208	GLY	0	0.061	0.022	26.125	0.163	0.163	0.000	0.000	0.000	0.000
90	A	209	GLY	0	-0.019	-0.012	29.798	0.213	0.213	0.000	0.000	0.000	0.000
91	A	210	ASP	-1	-0.807	-0.896	31.462	-8.653	-8.653	0.000	0.000	0.000	0.000
92	A	211	VAL	0	0.007	-0.008	34.225	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	212	ASN	0	-0.067	-0.050	35.514	0.172	0.172	0.000	0.000	0.000	0.000
94	A	213	VAL	0	0.017	0.019	32.739	0.102	0.102	0.000	0.000	0.000	0.000
95	A	214	VAL	0	0.029	0.018	32.181	0.003	0.003	0.000	0.000	0.000	0.000
96	A	215	GLU	-1	-0.873	-0.922	34.508	-8.084	-8.084	0.000	0.000	0.000	0.000
97	A	216	SER	0	-0.039	-0.017	36.394	0.092	0.092	0.000	0.000	0.000	0.000
98	A	217	TYR	0	0.088	0.030	31.268	0.037	0.037	0.000	0.000	0.000	0.000
99	A	218	VAL	0	-0.019	-0.001	34.347	0.006	0.006	0.000	0.000	0.000	0.000
100	A	219	SER	0	-0.028	-0.014	36.114	0.190	0.190	0.000	0.000	0.000	0.000
101	A	220	TYR	0	-0.018	-0.011	36.270	0.168	0.168	0.000	0.000	0.000	0.000
102	A	221	LEU	0	0.031	0.002	31.062	0.039	0.039	0.000	0.000	0.000	0.000
103	A	222	ARG	1	0.817	0.910	35.438	7.583	7.583	0.000	0.000	0.000	0.000
104	A	223	ARG	1	0.934	0.955	38.598	7.248	7.248	0.000	0.000	0.000	0.000
105	A	224	LYS	1	0.950	0.984	35.304	8.492	8.492	0.000	0.000	0.000	0.000
106	A	225	ILE	0	0.004	0.017	34.311	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	226	ASP	-1	-0.838	-0.912	37.188	-7.462	-7.462	0.000	0.000	0.000	0.000
108	A	227	THR	0	-0.006	-0.033	40.722	0.013	0.013	0.000	0.000	0.000	0.000
109	A	228	GLY	0	-0.026	0.009	42.637	0.167	0.167	0.000	0.000	0.000	0.000
110	A	229	GLU	-1	-0.927	-0.966	44.384	-6.452	-6.452	0.000	0.000	0.000	0.000
111	A	230	LYS	1	0.947	0.974	42.734	7.220	7.220	0.000	0.000	0.000	0.000
112	A	231	ARG	1	0.881	0.940	41.601	7.139	7.139	0.000	0.000	0.000	0.000
113	A	232	LEU	0	0.053	0.034	36.687	0.049	0.049	0.000	0.000	0.000	0.000
114	A	233	LEU	0	0.018	0.015	34.858	-0.222	-0.222	0.000	0.000	0.000	0.000
115	A	234	HIS	0	0.034	0.012	38.426	0.179	0.179	0.000	0.000	0.000	0.000
116	A	235	THR	0	0.001	-0.010	39.093	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	236	LEU	0	0.024	0.022	38.433	0.246	0.246	0.000	0.000	0.000	0.000
118	A	237	ARG	1	0.993	0.977	40.823	6.865	6.865	0.000	0.000	0.000	0.000
119	A	238	GLY	0	0.031	0.026	42.356	0.122	0.122	0.000	0.000	0.000	0.000
120	A	239	VAL	0	-0.027	-0.003	37.159	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	240	GLY	0	-0.006	-0.025	36.257	-0.283	-0.283	0.000	0.000	0.000	0.000
122	A	241	TYR	0	-0.030	-0.008	34.129	0.371	0.371	0.000	0.000	0.000	0.000
123	A	242	VAL	0	0.008	0.014	34.754	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	243	LEU	0	0.019	0.031	31.305	0.252	0.252	0.000	0.000	0.000	0.000
125	A	244	ARG	1	0.916	0.947	34.688	7.858	7.858	0.000	0.000	0.000	0.000
126	A	245	GLU	-1	-0.860	-0.928	36.419	-8.548	-8.548	0.000	0.000	0.000	0.000
127	A	246	PRO	0	-0.088	-0.043	38.928	0.083	0.083	0.000	0.000	0.000	0.000
128	A	247	ARG	0	0.051	0.035	40.240	0.699	0.699	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:120:MET)