FMO DATABASE

FMODB ID: GVZ11

Calculation Name: 3O7H-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O7H

Chain ID: A

ChEMBL ID:

UniProt ID: A6T925

Base Structure: X-ray

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	166
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1573856.282188
FMO2-HF: Nuclear repulsion	1510333.407035
FMO2-HF: Total energy	-63522.875152
FMO2-MP2: Total energy	-63708.904365

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-121.208	-111.576	13.878	-9.851	-13.657	-0.112

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.887

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	3	ALA	0	0.062	0.026	3.078	-2.763	-0.475	0.124	-1.153	-1.260	-0.007
4	A	4	LEU	0	0.037	0.026	5.007	0.811	0.847	-0.001	-0.002	-0.032	0.000
18	A	18	LEU	0	-0.064	-0.032	4.793	-1.618	-1.572	-0.001	-0.002	-0.043	0.000
41	A	41	ARG	1	0.856	0.921	3.396	36.785	37.105	0.005	-0.056	-0.269	0.000
161	A	161	GLU	-1	-0.945	-0.977	4.803	-31.843	-31.670	-0.001	-0.039	-0.132	0.000
162	A	162	GLY	0	0.009	0.012	2.288	-7.941	-6.274	2.568	-1.916	-2.318	-0.021
163	A	163	ALA	0	-0.039	-0.014	2.457	-24.092	-22.163	3.466	-1.837	-3.558	-0.028
164	A	164	ILE	0	-0.017	-0.012	2.113	-22.497	-20.056	6.328	-4.956	-3.812	-0.049
165	A	165	GLY	0	0.005	0.005	2.899	0.576	2.441	1.262	-1.127	-2.000	-0.006
166	A	166	GLU	-2	-1.725	-1.867	3.604	-54.303	-55.436	0.128	1.237	-0.233	-0.001
5	A	5	SER	0	-0.011	-0.007	7.680	1.072	1.072	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.031	0.025	6.483	-2.543	-2.543	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.044	0.016	7.240	1.640	1.640	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.001	-0.009	9.096	1.899	1.899	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.038	-0.022	12.007	2.076	2.076	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.028	0.008	9.276	0.940	0.940	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.000	0.009	13.187	1.532	1.532	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.998	0.979	14.617	13.111	13.111	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.865	-0.935	15.542	-16.890	-16.890	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.904	-0.947	11.527	-24.679	-24.679	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.007	-0.002	10.720	-2.342	-2.342	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.029	0.007	11.210	-1.308	-1.308	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.012	-0.008	12.642	-0.241	-0.241	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.000	0.000	8.165	-2.577	-2.577	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.012	0.018	10.316	0.411	0.411	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.042	-0.023	9.502	1.114	1.114	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.083	-0.026	9.462	-0.731	-0.731	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.047	0.007	11.690	1.180	1.180	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.003	0.025	15.484	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.004	0.002	17.576	1.037	1.037	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.012	0.002	18.074	-0.612	-0.612	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.044	0.022	18.627	-0.431	-0.431	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.016	0.001	11.367	-0.521	-0.521	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.007	14.458	-0.691	-0.691	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.940	-0.978	15.399	-14.928	-14.928	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.020	-0.007	18.161	0.137	0.137	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.013	12.352	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.044	-0.026	13.683	-0.578	-0.578	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.046	-0.023	15.573	0.156	0.156	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.020	-0.004	17.833	0.607	0.607	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.764	0.900	12.911	20.459	20.459	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.046	-0.020	15.017	0.761	0.761	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.067	0.008	12.546	0.537	0.537	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.010	-0.004	13.743	-0.698	-0.698	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.030	0.001	12.394	0.060	0.060	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.013	0.009	10.020	-0.570	-0.570	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.001	-0.001	12.317	0.631	0.631	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.004	0.029	8.563	0.581	0.581	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.002	-0.015	7.360	0.569	0.569	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.054	-0.040	11.434	0.286	0.286	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.024	-0.006	15.147	0.923	0.923	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.023	-0.005	12.694	0.564	0.564	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.969	0.971	11.794	19.292	19.292	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.884	-0.927	16.441	-13.306	-13.306	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.009	0.006	17.396	0.651	0.651	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.048	-0.005	13.973	0.210	0.210	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.011	0.008	19.399	0.456	0.456	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.028	-0.031	22.040	0.508	0.508	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.032	0.002	16.819	0.120	0.120	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.064	0.025	24.253	0.190	0.190	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.815	-0.911	26.306	-10.385	-10.385	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.894	-0.930	28.019	-10.462	-10.462	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.861	-0.941	23.071	-12.313	-12.313	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.017	-0.009	23.423	-0.606	-0.606	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.013	-0.030	24.490	-0.508	-0.508	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.018	0.001	24.375	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.026	-0.016	20.152	-0.381	-0.381	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.052	-0.035	21.021	-0.628	-0.628	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.019	0.009	23.483	0.334	0.334	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.004	0.001	21.604	0.314	0.314	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.002	0.004	17.913	-1.160	-1.160	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.028	-0.020	18.809	0.653	0.653	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.803	0.858	21.856	10.970	10.970	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.007	-0.004	20.901	-0.400	-0.400	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.012	23.705	0.661	0.661	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.916	-0.939	24.764	-11.458	-11.458	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.850	0.915	20.763	13.407	13.407	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.030	0.043	17.999	0.351	0.351	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.033	0.012	19.180	-0.884	-0.884	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.035	0.014	18.257	-0.302	-0.302	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.009	-0.010	13.960	-0.424	-0.424	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.021	0.023	12.586	-2.228	-2.228	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.080	0.027	9.430	0.315	0.315	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.023	0.018	10.939	-1.411	-1.411	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.014	0.002	14.103	0.467	0.467	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.030	-0.018	11.026	0.514	0.514	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.024	0.013	8.122	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.060	0.039	11.934	1.237	1.237	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.812	0.879	14.616	20.301	20.301	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.018	-0.002	8.897	-1.178	-1.178	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.869	-0.905	12.707	-22.303	-22.303	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.017	-0.003	14.798	1.523	1.523	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.038	-0.027	14.746	1.184	1.184	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.043	-0.013	17.112	0.528	0.528	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.009	19.329	0.786	0.786	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.866	-0.934	22.423	-11.435	-11.435	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.019	-0.012	25.264	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.869	-0.930	27.066	-11.376	-11.376	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.046	-0.006	29.558	0.738	0.738	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.860	-0.945	31.392	-9.529	-9.529	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.802	0.877	31.910	9.405	9.405	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.048	-0.015	26.893	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.044	0.013	29.599	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.083	-0.043	30.589	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.019	0.005	32.603	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.024	-0.008	26.380	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.919	0.975	30.127	9.579	9.579	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.891	-0.951	32.095	-8.429	-8.429	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.011	-0.009	31.737	0.154	0.154	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.019	-0.027	27.398	-0.151	-0.151	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.037	0.030	30.573	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.936	0.957	34.040	8.694	8.694	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.045	-0.045	27.800	0.154	0.154	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.801	-0.874	29.989	-10.747	-10.747	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.034	-0.017	32.770	0.134	0.134	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.790	0.911	34.546	8.828	8.828	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.049	-0.048	31.592	0.150	0.150	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.016	0.029	32.509	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.840	0.914	27.289	10.522	10.522	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.029	0.006	24.770	0.247	0.247	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.000	24.628	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.017	0.025	19.183	-0.502	-0.502	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.007	-0.018	20.616	0.510	0.510	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.832	0.919	13.902	16.080	16.080	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.019	0.004	17.207	0.319	0.319	0.000	0.000	0.000	0.000
122	A	122	LYS	1	1.019	1.010	8.617	25.421	25.421	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.013	-0.006	14.625	0.176	0.176	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.801	0.911	16.203	14.754	14.754	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.023	0.018	19.739	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.067	0.009	22.617	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.725	-0.831	24.731	-9.791	-9.791	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.836	-0.912	22.203	-12.911	-12.911	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.003	0.000	20.819	0.121	0.121	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.040	0.030	25.033	0.201	0.201	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.039	-0.015	28.556	0.285	0.285	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.023	-0.012	25.685	0.252	0.252	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.013	0.007	27.616	0.200	0.200	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.040	-0.043	29.012	0.356	0.356	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.796	0.864	26.446	10.843	10.843	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.725	0.826	23.628	12.075	12.075	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.011	-0.001	30.855	0.151	0.151	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.059	-0.031	33.867	0.362	0.362	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.765	0.887	29.052	9.938	9.938	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.042	0.022	34.360	0.060	0.060	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.036	0.007	33.764	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.841	-0.927	32.050	-9.094	-9.094	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.841	-0.909	30.700	-9.133	-9.133	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.742	-0.812	27.464	-11.504	-11.504	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.003	0.009	27.412	-0.513	-0.513	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.029	0.012	26.253	-0.495	-0.495	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.769	-0.845	24.713	-11.525	-11.525	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.001	-0.010	23.074	-0.651	-0.651	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.020	0.008	21.728	-0.826	-0.826	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.036	-0.005	20.522	-0.616	-0.616	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.021	-0.018	18.536	-1.045	-1.045	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.048	0.026	17.170	-1.009	-1.009	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.864	0.943	16.184	12.504	12.504	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.817	-0.892	14.047	-17.207	-17.207	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.029	-0.017	12.371	-1.652	-1.652	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.002	-0.011	11.591	-1.960	-1.960	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.032	-0.008	10.163	-1.955	-1.955	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.008	-0.013	8.013	-2.804	-2.804	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.745	0.861	6.757	20.016	20.016	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.051	0.018	6.488	-5.895	-5.895	0.000	0.000	0.000	0.000

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