FMO DATABASE

FMODB ID: N73GQ

Calculation Name: 2RJZ-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RJZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q51353

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	135
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1085633.459008
FMO2-HF: Nuclear repulsion	1033576.474681
FMO2-HF: Total energy	-52056.984327
FMO2-MP2: Total energy	-52210.201517

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(B:67:SER)

Summations of interaction energy for fragment #1(B:67:SER)

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.
-73.442	-70.439	12.608	-7.614	-8.001	-0.043

Interaction energy analysis for fragmet #1(B:67:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.920

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	B	69	LYS	1	0.886	0.929	3.122	35.704	37.786	0.107	-0.938	-1.252	0.002
4	B	70	GLN	0	0.063	0.049	1.852	-30.839	-30.765	12.498	-6.443	-6.131	-0.045
5	B	71	GLN	0	0.014	0.020	3.308	5.396	6.160	0.004	-0.219	-0.550	0.000
130	B	196	LYS	1	0.809	0.891	3.973	46.479	46.562	-0.001	-0.014	-0.068	0.000
6	B	72	PHE	0	0.051	0.017	5.576	5.442	5.442	0.000	0.000	0.000	0.000
7	B	73	SER	0	0.003	-0.011	6.949	4.653	4.653	0.000	0.000	0.000	0.000
8	B	74	THR	0	-0.048	-0.032	6.807	3.439	3.439	0.000	0.000	0.000	0.000
9	B	75	LYS	1	0.898	0.935	9.350	27.451	27.451	0.000	0.000	0.000	0.000
10	B	76	ALA	0	0.043	0.033	11.608	1.943	1.943	0.000	0.000	0.000	0.000
11	B	77	PHE	0	-0.025	-0.015	13.361	1.554	1.554	0.000	0.000	0.000	0.000
12	B	78	GLN	0	-0.019	-0.002	14.351	-0.312	-0.312	0.000	0.000	0.000	0.000
13	B	79	ALA	0	-0.022	0.002	16.216	0.557	0.557	0.000	0.000	0.000	0.000
14	B	80	ALA	0	0.006	-0.002	18.122	0.505	0.505	0.000	0.000	0.000	0.000
15	B	81	ASN	0	0.034	0.017	20.477	0.286	0.286	0.000	0.000	0.000	0.000
16	B	82	LEU	0	0.040	0.021	15.812	-0.649	-0.649	0.000	0.000	0.000	0.000
17	B	83	GLU	-1	-0.933	-0.965	17.384	-13.843	-13.843	0.000	0.000	0.000	0.000
18	B	84	ALA	0	0.024	0.007	18.615	-0.392	-0.392	0.000	0.000	0.000	0.000
19	B	85	TYR	0	-0.019	-0.017	11.478	-0.429	-0.429	0.000	0.000	0.000	0.000
20	B	86	LYS	1	0.933	0.953	13.816	16.290	16.290	0.000	0.000	0.000	0.000
21	B	87	ALA	0	0.003	0.014	14.338	-0.727	-0.727	0.000	0.000	0.000	0.000
22	B	88	GLN	0	0.058	0.024	15.529	-0.907	-0.907	0.000	0.000	0.000	0.000
23	B	89	MET	0	-0.066	-0.030	8.222	-0.718	-0.718	0.000	0.000	0.000	0.000
24	B	90	LYS	1	0.867	0.931	11.336	15.542	15.542	0.000	0.000	0.000	0.000
25	B	91	GLU	-1	-0.880	-0.942	13.231	-15.628	-15.628	0.000	0.000	0.000	0.000
26	B	92	MET	0	-0.037	-0.003	9.006	-0.201	-0.201	0.000	0.000	0.000	0.000
27	B	93	GLU	-1	-0.809	-0.884	7.957	-30.343	-30.343	0.000	0.000	0.000	0.000
28	B	94	GLU	-1	-0.851	-0.915	11.088	-15.723	-15.723	0.000	0.000	0.000	0.000
29	B	95	SER	0	-0.036	-0.027	14.181	1.025	1.025	0.000	0.000	0.000	0.000
30	B	96	PHE	0	-0.053	-0.016	8.017	0.538	0.538	0.000	0.000	0.000	0.000
31	B	97	GLY	0	0.044	0.020	12.487	0.479	0.479	0.000	0.000	0.000	0.000
32	B	98	ALA	0	-0.022	-0.026	14.404	0.872	0.872	0.000	0.000	0.000	0.000
33	B	99	LEU	0	-0.033	-0.019	14.604	0.791	0.791	0.000	0.000	0.000	0.000
34	B	100	LEU	0	-0.033	-0.019	11.317	0.678	0.678	0.000	0.000	0.000	0.000
35	B	101	ARG	1	0.886	0.959	15.955	13.909	13.909	0.000	0.000	0.000	0.000
36	B	102	GLN	0	-0.029	-0.010	19.195	0.655	0.655	0.000	0.000	0.000	0.000
37	B	103	LEU	0	0.003	0.018	16.978	0.561	0.561	0.000	0.000	0.000	0.000
38	B	104	PRO	0	0.036	0.016	20.469	-0.142	-0.142	0.000	0.000	0.000	0.000
39	B	105	SER	0	-0.048	-0.028	15.344	-0.043	-0.043	0.000	0.000	0.000	0.000
40	B	106	ASP	-1	-0.866	-0.950	17.806	-13.530	-13.530	0.000	0.000	0.000	0.000
41	B	107	THR	0	-0.043	-0.036	20.118	-0.285	-0.285	0.000	0.000	0.000	0.000
42	B	108	GLU	0	-0.054	-0.054	18.259	-0.070	-0.070	0.000	0.000	0.000	0.000
43	B	109	VAL	0	-0.004	0.007	16.774	-0.141	-0.141	0.000	0.000	0.000	0.000
44	B	110	PRO	0	-0.024	-0.034	19.280	-0.085	-0.085	0.000	0.000	0.000	0.000
45	B	111	GLY	0	0.041	0.035	22.235	0.320	0.320	0.000	0.000	0.000	0.000
46	B	112	LEU	0	0.040	0.021	14.972	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	113	LEU	0	-0.014	-0.009	18.837	-0.203	-0.203	0.000	0.000	0.000	0.000
48	B	114	GLU	-1	-0.850	-0.886	21.110	-10.920	-10.920	0.000	0.000	0.000	0.000
49	B	115	ASP	-1	-0.806	-0.889	20.919	-13.146	-13.146	0.000	0.000	0.000	0.000
50	B	116	ILE	0	-0.013	0.003	16.285	-0.023	-0.023	0.000	0.000	0.000	0.000
51	B	117	THR	0	-0.014	-0.026	20.574	0.371	0.371	0.000	0.000	0.000	0.000
52	B	118	ARG	1	0.853	0.907	23.809	11.258	11.258	0.000	0.000	0.000	0.000
53	B	119	THR	0	-0.010	-0.014	20.917	0.390	0.390	0.000	0.000	0.000	0.000
54	B	120	GLY	0	-0.003	-0.009	23.344	0.099	0.099	0.000	0.000	0.000	0.000
55	B	121	LEU	0	-0.031	-0.019	24.027	0.366	0.366	0.000	0.000	0.000	0.000
56	B	122	GLY	0	-0.020	-0.002	27.127	0.409	0.409	0.000	0.000	0.000	0.000
57	B	123	SER	0	-0.056	-0.022	24.569	0.119	0.119	0.000	0.000	0.000	0.000
58	B	124	GLY	0	-0.020	-0.002	26.814	0.060	0.060	0.000	0.000	0.000	0.000
59	B	125	LEU	0	-0.063	-0.029	22.565	0.093	0.093	0.000	0.000	0.000	0.000
60	B	126	GLU	-1	-0.908	-0.951	26.903	-10.081	-10.081	0.000	0.000	0.000	0.000
61	B	127	PHE	0	-0.020	-0.018	21.037	-0.539	-0.539	0.000	0.000	0.000	0.000
62	B	128	GLU	-1	-0.875	-0.902	24.154	-11.940	-11.940	0.000	0.000	0.000	0.000
63	B	129	GLU	-1	-0.908	-0.976	21.369	-13.683	-13.683	0.000	0.000	0.000	0.000
64	B	130	ILE	0	-0.012	-0.008	18.360	-0.683	-0.683	0.000	0.000	0.000	0.000
65	B	131	LYS	1	0.859	0.951	17.427	16.200	16.200	0.000	0.000	0.000	0.000
66	B	132	LEU	0	0.035	0.015	16.321	-1.135	-1.135	0.000	0.000	0.000	0.000
67	B	133	LEU	0	-0.048	-0.021	12.426	0.620	0.620	0.000	0.000	0.000	0.000
68	B	134	PRO	0	-0.004	-0.020	14.690	0.087	0.087	0.000	0.000	0.000	0.000
69	B	135	GLU	-1	-0.778	-0.852	12.724	-19.487	-19.487	0.000	0.000	0.000	0.000
70	B	136	VAL	0	-0.043	-0.015	7.382	0.429	0.429	0.000	0.000	0.000	0.000
71	B	137	ALA	0	0.000	0.005	9.638	-0.745	-0.745	0.000	0.000	0.000	0.000
72	B	138	GLN	0	-0.015	0.005	5.437	0.411	0.411	0.000	0.000	0.000	0.000
73	B	139	GLN	0	-0.033	-0.020	9.407	1.180	1.180	0.000	0.000	0.000	0.000
74	B	140	PHE	0	0.021	-0.002	11.647	1.274	1.274	0.000	0.000	0.000	0.000
75	B	141	TYR	0	-0.029	-0.036	6.269	-1.446	-1.446	0.000	0.000	0.000	0.000
76	B	142	ILE	0	-0.033	-0.004	10.727	-1.091	-1.091	0.000	0.000	0.000	0.000
77	B	143	GLU	-1	-0.833	-0.904	5.248	-43.952	-43.952	0.000	0.000	0.000	0.000
78	B	144	LEU	0	0.058	0.026	9.640	1.283	1.283	0.000	0.000	0.000	0.000
79	B	145	PRO	0	-0.039	-0.021	9.284	-0.809	-0.809	0.000	0.000	0.000	0.000
80	B	146	ILE	0	0.022	0.005	10.974	2.092	2.092	0.000	0.000	0.000	0.000
81	B	147	GLN	0	0.026	0.027	13.228	-0.036	-0.036	0.000	0.000	0.000	0.000
82	B	148	ILE	0	-0.005	-0.005	14.945	1.335	1.335	0.000	0.000	0.000	0.000
83	B	149	SER	0	0.000	0.006	17.566	-0.688	-0.688	0.000	0.000	0.000	0.000
84	B	150	VAL	0	0.017	0.010	20.340	0.625	0.625	0.000	0.000	0.000	0.000
85	B	151	VAL	0	-0.005	-0.010	22.921	-0.199	-0.199	0.000	0.000	0.000	0.000
86	B	152	GLY	0	0.029	0.015	25.584	0.328	0.328	0.000	0.000	0.000	0.000
87	B	153	GLY	0	0.039	0.030	26.994	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	154	TYR	0	-0.068	-0.061	24.402	-0.529	-0.529	0.000	0.000	0.000	0.000
89	B	155	HIS	0	-0.009	0.005	23.626	-0.613	-0.613	0.000	0.000	0.000	0.000
90	B	156	ASP	-1	-0.816	-0.908	24.119	-11.626	-11.626	0.000	0.000	0.000	0.000
91	B	157	LEU	0	-0.009	-0.011	20.700	-0.446	-0.446	0.000	0.000	0.000	0.000
92	B	158	ALA	0	0.012	0.014	19.691	-0.882	-0.882	0.000	0.000	0.000	0.000
93	B	159	THR	0	0.007	0.002	20.111	-0.427	-0.427	0.000	0.000	0.000	0.000
94	B	160	PHE	0	-0.001	0.016	18.661	-0.311	-0.311	0.000	0.000	0.000	0.000
95	B	161	VAL	0	0.003	0.000	14.653	-0.584	-0.584	0.000	0.000	0.000	0.000
96	B	162	SER	0	-0.038	-0.028	16.163	-0.690	-0.690	0.000	0.000	0.000	0.000
97	B	163	GLY	0	0.040	0.035	18.150	-0.094	-0.094	0.000	0.000	0.000	0.000
98	B	164	VAL	0	0.004	-0.013	15.135	-0.137	-0.137	0.000	0.000	0.000	0.000
99	B	165	SER	0	-0.092	-0.063	13.475	-0.575	-0.575	0.000	0.000	0.000	0.000
100	B	166	SER	0	-0.071	-0.048	14.888	-0.152	-0.152	0.000	0.000	0.000	0.000
101	B	167	LEU	0	0.003	0.020	17.427	0.899	0.899	0.000	0.000	0.000	0.000
102	B	168	PRO	0	-0.029	-0.004	17.861	-0.589	-0.589	0.000	0.000	0.000	0.000
103	B	169	ARG	0	-0.017	0.003	16.591	0.256	0.256	0.000	0.000	0.000	0.000
104	B	170	ILE	0	0.002	0.005	11.379	-0.920	-0.920	0.000	0.000	0.000	0.000
105	B	171	VAL	0	0.006	0.008	11.677	-0.751	-0.751	0.000	0.000	0.000	0.000
106	B	172	THR	0	-0.020	-0.005	6.983	-0.862	-0.862	0.000	0.000	0.000	0.000
107	B	173	LEU	0	0.013	0.008	9.359	0.582	0.582	0.000	0.000	0.000	0.000
108	B	174	HIS	0	-0.055	-0.032	4.861	-2.508	-2.508	0.000	0.000	0.000	0.000
109	B	175	ASP	-1	-0.881	-0.935	7.182	-36.273	-36.273	0.000	0.000	0.000	0.000
110	B	176	PHE	0	-0.025	-0.019	9.486	1.490	1.490	0.000	0.000	0.000	0.000
111	B	177	GLU	-1	-0.945	-0.960	13.300	-19.326	-19.326	0.000	0.000	0.000	0.000
112	B	178	ILE	0	-0.008	-0.007	16.310	0.648	0.648	0.000	0.000	0.000	0.000
113	B	179	LYS	1	0.940	0.965	19.628	12.505	12.505	0.000	0.000	0.000	0.000
114	B	180	PRO	0	0.015	0.010	23.145	0.147	0.147	0.000	0.000	0.000	0.000
115	B	181	VAL	0	0.020	0.018	26.685	-0.080	-0.080	0.000	0.000	0.000	0.000
116	B	182	ALA	0	-0.010	-0.002	29.224	0.192	0.192	0.000	0.000	0.000	0.000
117	B	183	PRO	0	0.018	-0.012	30.598	-0.222	-0.222	0.000	0.000	0.000	0.000
118	B	184	GLY	0	-0.004	0.013	32.370	0.020	0.020	0.000	0.000	0.000	0.000
119	B	185	SER	0	0.021	0.002	28.708	-0.132	-0.132	0.000	0.000	0.000	0.000
120	B	186	THR	0	0.024	0.014	29.190	-0.455	-0.455	0.000	0.000	0.000	0.000
121	B	187	SER	0	0.004	-0.008	30.332	0.087	0.087	0.000	0.000	0.000	0.000
122	B	188	LYS	1	0.879	0.956	28.938	10.027	10.027	0.000	0.000	0.000	0.000
123	B	189	LEU	0	-0.024	-0.003	21.910	0.110	0.110	0.000	0.000	0.000	0.000
124	B	190	ARG	1	0.839	0.886	23.724	12.384	12.384	0.000	0.000	0.000	0.000
125	B	191	MET	0	-0.012	-0.012	17.394	-0.422	-0.422	0.000	0.000	0.000	0.000
126	B	192	SER	0	0.013	0.031	16.392	0.244	0.244	0.000	0.000	0.000	0.000
127	B	193	ILE	0	0.021	-0.008	12.732	-0.663	-0.663	0.000	0.000	0.000	0.000
128	B	194	LEU	0	-0.026	0.002	7.875	0.538	0.538	0.000	0.000	0.000	0.000
129	B	195	ALA	0	0.034	0.006	10.266	-1.842	-1.842	0.000	0.000	0.000	0.000
131	B	197	THR	0	0.018	0.009	9.657	0.929	0.929	0.000	0.000	0.000	0.000
132	B	198	TYR	0	-0.049	-0.044	5.978	-3.419	-3.419	0.000	0.000	0.000	0.000
133	B	199	ARG	1	0.863	0.922	11.721	18.802	18.802	0.000	0.000	0.000	0.000
134	B	200	TYR	0	0.018	-0.002	13.401	-1.066	-1.066	0.000	0.000	0.000	0.000
135	B	201	ASN	-1	-0.934	-0.965	13.391	-14.943	-14.943	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:67:SER)