FMO DATABASE

FMODB ID: 9L4R2

Calculation Name: 1OPS-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OPS

Chain ID: A

ChEMBL ID:

UniProt ID: P19608

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-342436.880933
FMO2-HF: Nuclear repulsion	317709.969188
FMO2-HF: Total energy	-24726.911745
FMO2-MP2: Total energy	-24794.590368

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
0.989	2.89	-0.018	-0.681	-1.206	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.120 / q_NPA : 0.071

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].
4	A	3	GLN	0	-0.070	0.104	3.649	0.457	0.905	0.001	-0.112	-0.337	0.000
5	A	4	SER	0	0.007	-0.082	3.857	2.551	3.731	-0.013	-0.546	-0.622	0.001
6	A	4	SER	0	0.028	0.072	6.867	0.078	0.078	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.124	-0.069	6.811	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.095	0.103	9.725	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.021	-0.104	10.189	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.087	0.097	10.116	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.195	-0.080	12.561	0.043	0.043	0.000	0.000	0.000	0.000
12	A	7	ALA	0	-0.086	0.117	17.062	0.001	0.001	0.000	0.000	0.000	0.000
13	A	8	THR	0	-0.007	-0.103	16.339	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	8	THR	0	-0.035	0.071	16.181	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	9	GLN	0	0.034	-0.085	17.907	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	9	GLN	0	-0.094	0.076	20.771	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	10	LEU	0	0.163	-0.067	20.645	0.018	0.018	0.000	0.000	0.000	0.000
18	A	10	LEU	0	-0.086	0.096	24.615	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	11	ILE	0	0.003	-0.123	21.792	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	11	ILE	0	-0.075	0.116	18.613	0.007	0.007	0.000	0.000	0.000	0.000
21	A	12	PRO	0	0.047	-0.093	23.096	0.002	0.002	0.000	0.000	0.000	0.000
22	A	13	MET	0	0.206	0.040	25.552	0.026	0.026	0.000	0.000	0.000	0.000
23	A	13	MET	0	-0.118	0.102	26.488	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	14	ASN	0	-0.027	-0.086	25.715	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	14	ASN	0	-0.053	0.084	28.564	0.009	0.009	0.000	0.000	0.000	0.000
26	A	15	THR	0	0.090	-0.093	25.278	0.005	0.005	0.000	0.000	0.000	0.000
27	A	15	THR	0	-0.071	0.057	24.246	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	16	ALA	0	0.104	-0.087	23.649	0.027	0.027	0.000	0.000	0.000	0.000
29	A	16	ALA	0	-0.066	0.117	24.451	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	17	LEU	0	0.079	-0.128	19.306	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	17	LEU	0	-0.068	0.126	17.153	0.007	0.007	0.000	0.000	0.000	0.000
32	A	18	THR	0	0.004	-0.115	19.973	0.024	0.024	0.000	0.000	0.000	0.000
33	A	18	THR	0	-0.005	0.077	21.583	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	19	PRO	0	0.082	-0.078	16.745	0.008	0.008	0.000	0.000	0.000	0.000
35	A	20	ALA	0	0.141	0.031	17.083	0.008	0.008	0.000	0.000	0.000	0.000
36	A	20	ALA	0	-0.070	0.115	21.289	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	21	MET	0	0.010	-0.106	18.962	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	21	MET	0	-0.085	0.109	19.161	0.013	0.013	0.000	0.000	0.000	0.000
39	A	22	MET	0	0.058	-0.089	14.897	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	22	MET	0	-0.101	0.090	13.837	0.058	0.058	0.000	0.000	0.000	0.000
41	A	23	GLU	0	0.106	-0.079	12.449	0.076	0.076	0.000	0.000	0.000	0.000
42	A	23	GLU	-1	-0.902	-0.804	12.499	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	24	GLY	0	0.032	-0.097	8.150	0.206	0.206	0.000	0.000	0.000	0.000
44	A	25	LYS	0	0.019	-0.022	7.938	-0.337	-0.337	0.000	0.000	0.000	0.000
45	A	25	LYS	1	0.805	1.010	9.388	0.320	0.320	0.000	0.000	0.000	0.000
46	A	26	VAL	0	0.078	-0.099	5.140	0.483	0.482	-0.002	-0.011	0.013	0.000
47	A	26	VAL	0	-0.057	0.115	3.676	-0.092	0.008	-0.002	0.013	-0.112	0.000
48	A	27	THR	0	-0.070	-0.090	5.996	0.273	0.351	-0.002	-0.003	-0.073	0.000
49	A	27	THR	0	-0.023	0.047	8.390	0.104	0.104	0.000	0.000	0.000	0.000
50	A	28	ASN	0	0.140	-0.062	7.593	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	28	ASN	0	-0.098	0.080	9.955	0.076	0.076	0.000	0.000	0.000	0.000
52	A	29	PRO	0	0.046	-0.092	10.286	0.008	0.008	0.000	0.000	0.000	0.000
53	A	30	ILE	0	0.024	0.003	6.535	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	30	ILE	0	-0.046	0.140	3.987	-0.106	-0.010	0.000	-0.022	-0.075	0.000
55	A	31	GLY	0	0.036	-0.118	7.636	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	32	ILE	0	0.053	-0.013	8.235	0.386	0.386	0.000	0.000	0.000	0.000
57	A	32	ILE	0	-0.091	0.110	10.648	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	33	PRO	0	0.011	-0.098	5.795	0.045	0.045	0.000	0.000	0.000	0.000
59	A	34	PHE	0	0.096	0.014	5.934	-0.722	-0.722	0.000	0.000	0.000	0.000
60	A	34	PHE	0	-0.052	0.106	6.041	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	35	ALA	0	0.083	-0.106	6.327	-0.892	-0.892	0.000	0.000	0.000	0.000
62	A	35	ALA	0	-0.080	0.102	6.531	0.159	0.159	0.000	0.000	0.000	0.000
63	A	36	GLU	0	0.077	-0.111	8.061	-0.504	-0.504	0.000	0.000	0.000	0.000
64	A	36	GLU	-1	-0.910	-0.780	10.006	1.646	1.646	0.000	0.000	0.000	0.000
65	A	37	MET	0	0.092	-0.097	10.374	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	37	MET	0	-0.066	0.101	10.981	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	38	SER	0	0.048	-0.097	12.328	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	38	SER	0	-0.041	0.092	13.015	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	39	GLN	0	0.000	-0.121	14.203	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	39	GLN	0	-0.065	0.097	14.108	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	40	LEU	0	0.029	-0.136	15.424	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	40	LEU	0	-0.050	0.103	13.165	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	41	VAL	0	0.041	-0.098	16.748	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	41	VAL	0	-0.092	0.105	17.006	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	42	GLY	0	-0.016	-0.110	19.154	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	43	LYS	0	0.062	-0.012	20.392	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	43	LYS	1	0.779	1.038	18.059	-0.638	-0.638	0.000	0.000	0.000	0.000
78	A	44	GLN	0	0.087	-0.106	21.245	0.012	0.012	0.000	0.000	0.000	0.000
79	A	44	GLN	0	-0.046	0.115	24.796	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	45	VAL	0	0.100	-0.087	21.182	0.037	0.037	0.000	0.000	0.000	0.000
81	A	45	VAL	0	-0.086	0.125	19.699	0.001	0.001	0.000	0.000	0.000	0.000
82	A	46	ASN	0	0.060	-0.101	21.985	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	46	ASN	0	-0.087	0.057	21.540	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	47	THR	0	-0.025	-0.106	23.077	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	47	THR	0	-0.005	0.086	21.929	0.001	0.001	0.000	0.000	0.000	0.000
86	A	48	PRO	0	-0.021	-0.107	23.377	0.014	0.014	0.000	0.000	0.000	0.000
87	A	49	VAL	0	0.083	-0.009	20.289	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	49	VAL	0	-0.092	0.113	18.183	0.007	0.007	0.000	0.000	0.000	0.000
89	A	50	ALA	0	0.139	-0.081	20.714	0.001	0.001	0.000	0.000	0.000	0.000
90	A	50	ALA	0	-0.046	0.115	20.685	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	51	LYS	0	0.091	-0.099	19.251	0.025	0.025	0.000	0.000	0.000	0.000
92	A	51	LYS	1	0.764	1.024	20.155	0.018	0.018	0.000	0.000	0.000	0.000
93	A	52	GLY	0	-0.022	-0.115	16.177	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	53	GLN	0	0.109	0.010	15.327	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	53	GLN	0	-0.079	0.104	16.563	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	54	THR	0	-0.010	-0.105	12.095	0.047	0.047	0.000	0.000	0.000	0.000
97	A	54	THR	0	0.008	0.084	10.166	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	55	LEU	0	0.094	-0.075	12.649	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	55	LEU	0	-0.079	0.103	13.169	0.012	0.012	0.000	0.000	0.000	0.000
100	A	56	MET	0	0.126	-0.111	12.180	0.210	0.210	0.000	0.000	0.000	0.000
101	A	56	MET	0	-0.078	0.115	11.957	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	57	PRO	0	0.006	-0.114	11.899	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	58	ASN	0	0.053	0.041	14.686	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	58	ASN	0	-0.060	0.073	17.024	0.020	0.020	0.000	0.000	0.000	0.000
105	A	59	MET	0	0.076	-0.083	17.218	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	59	MET	0	-0.080	0.120	17.016	0.003	0.003	0.000	0.000	0.000	0.000
107	A	60	VAL	0	0.083	-0.103	18.198	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	60	VAL	0	-0.066	0.126	16.797	0.011	0.011	0.000	0.000	0.000	0.000
109	A	61	LYS	0	0.104	-0.090	19.393	0.032	0.032	0.000	0.000	0.000	0.000
110	A	61	LYS	1	0.756	1.004	23.703	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	62	THR	0	-0.084	-0.083	21.674	0.024	0.024	0.000	0.000	0.000	0.000
112	A	62	THR	0	-0.007	0.055	22.366	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	63	TYR	0	0.126	-0.069	17.265	0.006	0.006	0.000	0.000	0.000	0.000
114	A	63	TYR	0	-0.082	0.056	11.875	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	64	ALA	0	0.119	-0.088	17.305	0.074	0.074	0.000	0.000	0.000	0.000
116	A	64	ALA	0	-0.070	0.097	18.082	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	65	ALA	0	-0.086	-0.131	18.300	0.020	0.020	0.000	0.000	0.000	0.000
118	A	65	ALA	0	0.042	0.034	22.111	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)