FMO DATABASE

FMODB ID: 3JGZL

Calculation Name: 4OLP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OLP

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-652588.542166
FMO2-HF: Nuclear repulsion	615471.49835
FMO2-HF: Total energy	-37117.043817
FMO2-MP2: Total energy	-37222.39958

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-35.672	-31.015	0.755	-2.16	-3.252	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.974

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	4	ARG	1	0.902	0.942	3.036	38.353	41.788	0.185	-1.660	-1.961	-0.009
4	A	5	ILE	0	0.035	0.024	5.393	3.001	3.056	-0.001	-0.004	-0.050	0.000
5	A	6	ILE	0	-0.052	-0.016	9.119	-0.818	-0.818	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.015	-0.009	11.468	1.832	1.832	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.021	0.024	14.365	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.017	0.007	15.588	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.080	0.042	17.006	0.800	0.800	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.076	0.020	19.541	-0.230	-0.230	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.928	-0.964	19.981	-14.300	-14.300	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.001	-0.017	14.709	-0.634	-0.634	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.033	0.012	17.095	-0.408	-0.408	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.041	-0.016	19.040	0.170	0.170	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.064	-0.040	15.467	0.384	0.384	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.023	0.011	12.465	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.847	0.911	16.112	13.017	13.017	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.919	0.972	18.996	14.049	14.049	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.921	0.968	12.397	18.402	18.402	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.018	0.039	15.797	-0.602	-0.602	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.035	0.013	17.565	0.520	0.520	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.004	-0.001	20.777	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.887	-0.943	23.513	-10.931	-10.931	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.003	-0.013	18.915	0.323	0.323	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.841	0.921	21.349	12.091	12.091	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.017	0.001	22.237	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.907	0.977	23.076	11.543	11.543	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.031	0.008	19.511	-0.431	-0.431	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.871	-0.905	23.393	-11.352	-11.352	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.044	-0.036	21.291	-0.526	-0.526	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.019	0.021	23.110	0.657	0.657	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.820	0.887	24.006	11.405	11.405	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	0.003	21.030	0.151	0.151	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.815	-0.909	19.200	-14.543	-14.543	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.029	0.017	14.213	-0.527	-0.527	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.013	-0.012	12.288	0.792	0.792	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.002	0.011	9.735	-2.054	-2.054	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.037	-0.021	7.308	1.740	1.740	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.051	0.000	4.388	-5.833	-5.726	-0.001	-0.034	-0.071	0.000
40	A	41	MET	0	-0.035	0.013	2.332	3.248	4.211	0.573	-0.457	-1.079	-0.001
41	A	42	LEU	0	0.030	0.017	4.668	-1.321	-1.224	-0.001	-0.005	-0.091	0.000
42	A	43	PRO	0	0.049	0.023	7.784	0.808	0.808	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.018	0.015	10.718	0.115	0.115	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.000	-0.002	13.582	0.348	0.348	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.843	-0.926	11.218	-18.267	-18.267	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.058	-0.013	10.264	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.026	-0.047	12.815	0.423	0.423	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.011	0.026	14.997	0.616	0.616	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.058	0.004	11.570	0.778	0.778	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.015	-0.008	14.843	0.081	0.081	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.823	-0.882	16.547	-11.775	-11.775	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.016	-0.008	17.246	1.020	1.020	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.004	-0.004	16.985	0.378	0.378	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.106	-0.052	19.009	0.554	0.554	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.796	0.873	21.984	12.526	12.526	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.055	-0.009	20.597	0.317	0.317	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.005	0.012	22.615	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.008	-0.027	22.684	-0.476	-0.476	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.022	-0.009	17.404	-0.670	-0.670	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.008	0.022	18.998	0.591	0.591	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.015	-0.007	14.956	-0.967	-0.967	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.019	-0.021	14.853	1.286	1.286	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.785	-0.864	12.574	-17.225	-17.225	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.044	-0.027	10.744	0.600	0.600	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.017	0.006	11.577	-0.586	-0.586	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.009	-0.012	11.952	-0.418	-0.418	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.005	-0.016	11.881	-1.026	-1.026	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.049	-0.013	14.478	0.663	0.663	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.030	0.036	13.633	-0.253	-0.253	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.011	-0.036	13.859	1.197	1.197	0.000	0.000	0.000	0.000
71	A	72	HIS	0	0.002	0.009	12.239	-0.614	-0.614	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.012	-0.005	6.491	0.154	0.154	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.042	-0.022	8.887	-0.397	-0.397	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.013	-0.026	6.445	-1.824	-1.824	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.023	0.025	8.232	1.999	1.999	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.029	-0.026	9.276	-2.087	-2.087	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	-0.004	11.409	1.368	1.368	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.005	-0.009	14.099	-0.918	-0.918	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.085	0.029	16.913	0.698	0.698	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.826	-0.914	18.613	-14.095	-14.095	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.010	-0.006	15.858	-0.686	-0.686	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.009	0.001	16.491	-1.003	-1.003	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.094	0.050	17.621	-0.599	-0.599	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.012	0.003	12.582	-0.717	-0.717	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.002	-0.022	12.907	-2.320	-2.320	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.958	-0.991	13.406	-16.314	-16.314	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.017	0.017	14.046	-0.215	-0.215	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.058	-0.041	7.227	-0.607	-0.607	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.889	0.955	9.852	17.659	17.659	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.043	0.021	12.043	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.042	-0.017	8.348	0.194	0.194	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.935	-0.946	6.869	-34.491	-34.491	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.980	-0.968	9.676	-18.749	-18.749	0.000	0.000	0.000	0.000

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