FMO DATABASE

FMODB ID: 52LLZ

Calculation Name: 1OPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OPC

Chain ID: A

ChEMBL ID:

UniProt ID: P0AA16

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-783862.926827
FMO2-HF: Nuclear repulsion	743335.281425
FMO2-HF: Total energy	-40527.645402
FMO2-MP2: Total energy	-40644.538816

3D Structure

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:137:VAL)

Summations of interaction energy for fragment #1(A:137:VAL)

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.
-6.336	0.308	9.473	-5.771	-10.344	-0.028

Interaction energy analysis for fragmet #1(A:137:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.021

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	139	ALA	0	0.029	0.012	3.883	0.705	2.626	-0.017	-1.066	-0.838	0.001
4	A	140	PHE	0	-0.046	-0.034	6.860	-0.290	-0.290	0.000	0.000	0.000	0.000
5	A	141	GLY	0	0.044	0.035	10.629	0.112	0.112	0.000	0.000	0.000	0.000
6	A	142	LYS	1	0.796	0.903	12.727	-0.246	-0.246	0.000	0.000	0.000	0.000
7	A	143	PHE	0	0.001	0.009	10.451	0.029	0.029	0.000	0.000	0.000	0.000
8	A	144	LYS	1	0.821	0.880	5.475	-0.572	-0.572	0.000	0.000	0.000	0.000
9	A	145	LEU	0	0.001	-0.007	4.266	-0.994	-0.709	-0.001	-0.048	-0.236	0.000
10	A	146	ASN	0	0.043	0.014	2.528	0.608	4.568	3.558	-3.285	-4.233	-0.025
11	A	147	LEU	0	-0.015	-0.034	1.890	-4.692	-4.746	5.748	-1.442	-4.251	-0.002
12	A	148	GLY	0	-0.022	-0.002	2.785	-1.507	-1.063	0.185	0.086	-0.714	-0.002
13	A	149	THR	0	-0.070	-0.069	4.333	-0.219	-0.131	0.000	-0.016	-0.072	0.000
14	A	150	ARG	1	0.761	0.848	6.403	-0.864	-0.864	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.811	-0.855	6.812	0.815	0.815	0.000	0.000	0.000	0.000
16	A	152	MET	0	-0.002	0.001	6.952	1.002	1.002	0.000	0.000	0.000	0.000
17	A	153	PHE	0	-0.001	0.005	7.161	-0.311	-0.311	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.870	0.924	10.582	-0.279	-0.279	0.000	0.000	0.000	0.000
19	A	155	GLU	-1	-0.857	-0.960	13.115	0.191	0.191	0.000	0.000	0.000	0.000
20	A	156	ASP	-1	-0.862	-0.905	10.253	0.319	0.319	0.000	0.000	0.000	0.000
21	A	157	GLU	-1	-0.826	-0.886	12.627	0.279	0.279	0.000	0.000	0.000	0.000
22	A	158	PRO	0	-0.040	-0.017	12.602	0.111	0.111	0.000	0.000	0.000	0.000
23	A	159	MET	0	-0.025	-0.020	12.763	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	160	PRO	0	-0.024	-0.008	12.873	0.116	0.116	0.000	0.000	0.000	0.000
25	A	161	LEU	0	0.017	0.001	10.039	0.004	0.004	0.000	0.000	0.000	0.000
26	A	162	THR	0	-0.055	-0.058	13.740	0.005	0.005	0.000	0.000	0.000	0.000
27	A	163	SER	0	0.003	-0.016	14.231	0.069	0.069	0.000	0.000	0.000	0.000
28	A	164	GLY	0	0.015	-0.008	14.697	0.020	0.020	0.000	0.000	0.000	0.000
29	A	165	GLU	-1	-0.781	-0.866	14.260	0.423	0.423	0.000	0.000	0.000	0.000
30	A	166	PHE	0	0.110	0.042	6.859	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	167	ALA	0	-0.066	-0.007	10.480	0.064	0.064	0.000	0.000	0.000	0.000
32	A	168	VAL	0	0.009	0.000	11.963	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	169	LEU	0	0.048	0.022	8.909	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	170	LYS	1	0.868	0.945	6.532	-0.737	-0.737	0.000	0.000	0.000	0.000
35	A	171	ALA	0	-0.030	0.003	8.257	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	172	LEU	0	0.023	0.012	11.022	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	173	VAL	0	0.011	-0.003	5.352	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	174	SER	0	-0.077	-0.050	6.413	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	175	HIS	1	0.770	0.886	7.311	-0.196	-0.196	0.000	0.000	0.000	0.000
40	A	176	PRO	0	0.024	0.023	8.377	0.032	0.032	0.000	0.000	0.000	0.000
41	A	177	ARG	1	0.842	0.879	10.736	0.083	0.083	0.000	0.000	0.000	0.000
42	A	178	GLU	-1	-0.870	-0.928	12.944	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	179	PRO	0	-0.033	-0.026	15.562	0.029	0.029	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.047	-0.006	13.432	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.030	-0.014	17.984	0.011	0.011	0.000	0.000	0.000	0.000
46	A	182	ARG	1	0.906	0.913	19.777	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	183	ASP	-1	-0.786	-0.874	20.816	0.109	0.109	0.000	0.000	0.000	0.000
48	A	184	LYS	1	0.941	0.984	16.392	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	185	LEU	0	0.028	0.011	14.988	0.014	0.014	0.000	0.000	0.000	0.000
50	A	186	MET	0	-0.003	-0.004	16.660	0.029	0.029	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.083	-0.055	18.658	0.004	0.004	0.000	0.000	0.000	0.000
52	A	188	LEU	0	-0.019	-0.002	12.624	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	189	ALA	0	-0.006	0.009	13.575	0.034	0.034	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.856	0.917	15.275	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	191	GLY	0	0.071	0.050	14.795	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	192	ARG	1	0.899	0.936	15.413	-0.154	-0.154	0.000	0.000	0.000	0.000
57	A	193	GLU	-1	-0.766	-0.846	13.883	0.406	0.406	0.000	0.000	0.000	0.000
58	A	194	TYR	0	0.032	0.034	18.289	0.002	0.002	0.000	0.000	0.000	0.000
59	A	195	SER	0	0.034	0.004	16.130	0.022	0.022	0.000	0.000	0.000	0.000
60	A	196	ALA	0	0.001	-0.006	17.998	0.003	0.003	0.000	0.000	0.000	0.000
61	A	197	MET	0	-0.014	-0.009	19.267	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.730	-0.811	18.689	0.324	0.324	0.000	0.000	0.000	0.000
63	A	199	ARG	1	0.800	0.877	19.236	-0.300	-0.300	0.000	0.000	0.000	0.000
64	A	200	SER	0	0.034	0.022	21.952	0.012	0.012	0.000	0.000	0.000	0.000
65	A	201	ILE	0	0.052	0.017	18.155	0.013	0.013	0.000	0.000	0.000	0.000
66	A	202	ASP	-1	-0.757	-0.836	20.410	0.160	0.160	0.000	0.000	0.000	0.000
67	A	203	VAL	0	0.019	0.014	22.609	0.004	0.004	0.000	0.000	0.000	0.000
68	A	204	GLN	0	0.021	0.013	17.602	0.014	0.014	0.000	0.000	0.000	0.000
69	A	205	ILE	0	-0.007	0.002	16.691	0.033	0.033	0.000	0.000	0.000	0.000
70	A	206	SER	0	-0.024	-0.005	18.874	0.010	0.010	0.000	0.000	0.000	0.000
71	A	207	ARG	1	0.825	0.887	19.308	-0.300	-0.300	0.000	0.000	0.000	0.000
72	A	208	LEU	0	0.030	0.008	13.172	0.014	0.014	0.000	0.000	0.000	0.000
73	A	209	ARG	1	0.828	0.890	16.437	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	210	ARG	1	0.921	0.954	18.597	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	211	MET	0	-0.063	-0.014	14.757	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	212	VAL	0	-0.031	-0.022	12.442	0.039	0.039	0.000	0.000	0.000	0.000
77	A	213	GLU	-1	-0.787	-0.867	15.641	0.185	0.185	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.824	-0.908	18.681	0.200	0.200	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.780	-0.883	21.468	0.106	0.106	0.000	0.000	0.000	0.000
80	A	216	PRO	0	-0.093	-0.052	21.536	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	217	ALA	0	-0.039	-0.012	22.761	0.001	0.001	0.000	0.000	0.000	0.000
82	A	218	HIS	0	-0.092	-0.053	24.449	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	219	PRO	0	-0.042	0.001	19.168	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	ARG	1	0.853	0.898	14.805	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	221	TYR	0	-0.033	-0.031	12.752	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	222	ILE	0	0.004	0.004	13.299	0.004	0.004	0.000	0.000	0.000	0.000
87	A	223	GLN	0	0.014	0.025	15.740	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	224	THR	0	0.020	-0.006	18.742	0.020	0.020	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.018	0.003	20.077	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	226	TRP	0	0.069	0.016	22.883	0.006	0.006	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.012	0.011	26.570	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.021	-0.004	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	229	GLY	0	-0.023	-0.027	21.491	0.007	0.007	0.000	0.000	0.000	0.000
94	A	230	TYR	0	-0.076	-0.050	17.772	0.000	0.000	0.000	0.000	0.000	0.000
95	A	231	VAL	0	0.016	0.020	15.362	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	232	PHE	0	0.039	0.032	8.258	0.026	0.026	0.000	0.000	0.000	0.000
97	A	233	VAL	0	-0.014	-0.015	12.774	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	234	PRO	0	0.042	0.022	9.730	0.029	0.029	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.757	-0.829	11.063	-0.088	-0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:VAL)