FMO DATABASE

FMODB ID: 7K5RK

Calculation Name: 3OPC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OPC

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VYH2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-734175.744036
FMO2-HF: Nuclear repulsion	686243.436856
FMO2-HF: Total energy	-47932.30718
FMO2-MP2: Total energy	-48071.926656

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.
-12.002	-9.41	0.227	-1.235	-1.586	0

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 : 0.874 / q_NPA : 0.925

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	3	SER	0	0.101	0.047	3.851	-0.548	1.381	-0.023	-0.922	-0.985	0.002
5	A	5	ALA	0	-0.015	-0.011	2.826	1.700	2.280	0.251	-0.308	-0.524	-0.002
6	A	6	LEU	0	0.035	0.023	4.827	3.405	3.488	-0.001	-0.005	-0.077	0.000
4	A	4	ALA	0	0.031	0.023	6.020	2.821	2.821	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.880	0.934	6.884	25.366	25.366	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.037	0.027	7.815	1.758	1.758	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.122	-0.062	7.749	1.413	1.413	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.080	0.033	9.686	2.078	2.078	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.876	-0.933	12.342	-20.638	-20.638	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.890	0.932	8.278	29.411	29.411	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.905	12.202	-21.808	-21.808	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.014	-0.011	15.687	1.460	1.460	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.033	-0.010	17.512	0.894	0.894	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.051	0.022	16.461	0.692	0.692	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.009	0.008	19.813	0.764	0.764	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.010	21.813	0.762	0.762	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.967	-0.991	21.444	-13.628	-13.628	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.007	-0.004	23.904	0.527	0.527	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.005	-0.001	25.474	0.467	0.467	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.835	0.889	27.041	11.382	11.382	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.002	0.012	28.442	0.368	0.368	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.048	0.027	28.499	0.327	0.327	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.890	-0.912	30.951	-9.770	-9.770	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	-0.009	33.325	0.335	0.335	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.940	-0.966	32.796	-9.004	-9.004	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.040	-0.042	35.351	0.301	0.301	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-1.004	-1.000	37.650	-7.417	-7.417	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.034	0.008	38.637	0.248	0.248	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.049	-0.020	37.490	0.228	0.228	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.047	-0.020	41.250	0.226	0.226	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.815	-0.862	43.509	-6.684	-6.684	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.925	0.961	45.434	6.623	6.623	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.919	0.936	44.553	7.138	7.138	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.018	0.016	49.960	0.156	0.156	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.025	0.012	51.378	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.909	-0.962	52.406	-6.009	-6.009	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.047	-0.037	54.004	0.145	0.145	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.042	-0.013	55.731	0.125	0.125	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.012	-0.005	56.087	0.183	0.183	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.029	0.022	58.966	0.117	0.117	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.067	-0.036	60.343	0.110	0.110	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.045	-0.024	60.921	0.103	0.103	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.094	0.040	61.804	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.918	0.969	62.608	5.107	5.107	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.868	0.927	64.168	5.023	5.023	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.910	-0.954	65.742	-4.774	-4.774	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.004	0.000	69.063	0.069	0.069	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	-0.009	69.439	0.061	0.061	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.057	-0.018	71.792	0.063	0.063	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.880	-0.935	73.550	-4.280	-4.280	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.916	-0.959	75.158	-4.212	-4.212	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.072	-0.051	74.466	0.072	0.072	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.029	-0.003	77.701	0.062	0.062	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.004	0.010	79.482	0.058	0.058	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.014	-0.008	79.725	0.058	0.058	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.058	-0.022	81.904	0.045	0.045	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.019	0.003	83.408	0.055	0.055	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.949	-0.966	85.502	-3.712	-3.712	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.915	0.947	83.161	3.859	3.859	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.799	-0.910	86.915	-3.657	-3.657	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.031	-0.011	89.470	0.053	0.053	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.023	-0.014	89.971	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.068	-0.022	89.877	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.010	0.001	93.442	0.057	0.057	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.003	0.000	95.360	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.060	-0.025	96.732	0.040	0.040	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.030	-0.009	98.469	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.084	-0.036	95.258	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.008	-0.007	93.020	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.049	0.022	88.924	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.012	-0.007	86.300	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.060	-0.043	84.040	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.075	0.043	86.741	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.035	0.033	90.292	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.011	-0.005	87.105	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.876	-0.925	88.315	-3.658	-3.658	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.007	-0.003	90.834	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.018	0.006	92.316	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	-0.004	90.606	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.033	-0.016	92.744	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.043	-0.017	95.448	0.034	0.034	0.000	0.000	0.000	0.000
84	A	84	HIS	1	0.811	0.916	94.517	3.381	3.381	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.064	0.044	93.480	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.868	-0.955	92.087	-3.444	-3.444	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.007	-0.008	89.806	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.013	0.013	88.387	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.001	-0.013	86.041	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.019	0.020	82.902	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.021	-0.026	83.390	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.002	-0.004	83.418	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.012	0.007	80.065	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.001	0.010	78.878	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.003	-0.005	78.918	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.005	0.006	77.441	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.005	-0.014	74.590	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.023	0.011	73.921	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.065	-0.035	74.458	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.051	0.029	69.227	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.002	-0.002	69.904	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.923	0.964	69.559	4.164	4.164	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.853	-0.905	68.055	-4.725	-4.725	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.045	-0.031	62.321	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.024	0.018	64.760	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.022	0.016	64.955	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.900	0.946	61.762	4.880	4.880	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.017	-0.008	60.652	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	0.012	60.115	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.035	-0.024	59.398	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.014	-0.012	55.232	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.024	0.020	55.601	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.009	0.003	54.902	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.035	-0.015	52.634	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.018	-0.005	50.848	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.020	0.014	50.040	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.964	0.991	49.559	5.693	5.693	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.054	0.036	44.800	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.023	-0.013	45.638	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.034	-0.020	44.745	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.927	-0.977	44.285	-6.596	-6.596	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.044	-0.036	41.529	-0.198	-0.198	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.028	-0.016	40.023	-0.196	-0.196	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.962	-0.985	39.740	-7.376	-7.376	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.013	-0.012	38.322	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.035	-0.013	34.775	-0.234	-0.234	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.858	0.940	35.207	7.395	7.395	0.000	0.000	0.000	0.000
128	A	128	GLN	-1	-0.968	-0.963	31.878	-9.163	-9.163	0.000	0.000	0.000	0.000

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