FMO DATABASE

FMODB ID: JQKY9

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	OptH
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	-651574.613299
FMO2-HF: Nuclear repulsion	614458.053375
FMO2-HF: Total energy	-37116.559924
FMO2-MP2: Total energy	-37221.924026

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.
-29.443	-22.981	1.566	-3.009	-5.02	-0.022

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 : 0.976 / q_NPA : 0.980

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	0.905	0.935	2.875	41.127	46.387	0.784	-2.424	-3.621	-0.021
4	A	5	ILE	0	0.042	0.031	5.160	3.453	3.525	-0.001	-0.006	-0.065	0.000
5	A	6	ILE	0	-0.058	-0.019	8.603	-1.008	-1.008	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.012	-0.012	10.924	2.410	2.410	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.014	0.023	13.878	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.016	0.002	15.020	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.084	0.061	16.449	0.782	0.782	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.079	0.017	18.994	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.920	-0.965	19.503	-14.600	-14.600	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.017	-0.030	14.097	-0.673	-0.673	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.022	0.007	16.801	-0.459	-0.459	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.030	-0.012	18.755	0.180	0.180	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.063	-0.040	15.152	0.415	0.415	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.032	0.014	12.295	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.899	0.931	15.972	13.150	13.150	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.918	0.954	18.922	14.458	14.458	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.905	0.960	12.507	18.827	18.827	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.039	0.055	15.729	-0.590	-0.590	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.051	0.022	17.524	0.571	0.571	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.002	-0.010	20.733	-0.196	-0.196	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.910	-0.948	23.540	-11.045	-11.045	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.006	-0.010	19.123	0.321	0.321	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.873	0.951	20.721	12.376	12.376	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.001	-0.009	22.147	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.906	0.984	23.077	11.732	11.732	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.050	0.003	19.477	-0.468	-0.468	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.931	-0.929	23.648	-11.362	-11.362	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.050	-0.031	20.346	-0.584	-0.584	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.027	0.036	22.887	0.718	0.718	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.840	0.895	23.698	11.675	11.675	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.014	0.010	20.934	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.834	-0.914	18.703	-15.189	-15.189	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.003	-0.007	13.676	-0.609	-0.609	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.013	-0.012	11.724	0.842	0.842	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.001	0.011	9.563	-2.281	-2.281	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.041	-0.022	6.982	1.827	1.827	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.045	-0.001	4.544	-6.446	-6.352	-0.001	-0.027	-0.066	0.000
40	A	41	MET	0	-0.055	-0.007	2.201	3.285	4.219	0.785	-0.548	-1.171	-0.001
41	A	42	LEU	0	0.035	0.021	4.737	-1.187	-1.085	-0.001	-0.004	-0.097	0.000
42	A	43	PRO	0	0.043	0.018	7.916	0.846	0.846	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.029	0.028	10.880	0.095	0.095	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.001	-0.008	13.710	0.277	0.277	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.833	-0.914	11.124	-18.505	-18.505	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.073	-0.018	10.592	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.004	-0.014	12.903	0.334	0.334	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.018	0.028	15.364	0.608	0.608	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.067	0.011	11.827	0.653	0.653	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.015	-0.008	14.887	0.053	0.053	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.849	-0.909	16.577	-11.807	-11.807	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.040	-0.018	17.169	1.040	1.040	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.001	-0.007	17.097	0.370	0.370	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.120	-0.061	19.046	0.566	0.566	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.845	0.905	22.024	12.403	12.403	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.045	-0.003	20.549	0.282	0.282	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.001	0.011	22.646	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.006	-0.025	22.674	-0.502	-0.502	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.020	-0.009	17.386	-0.701	-0.701	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.006	0.025	18.926	0.628	0.628	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.011	-0.007	15.013	-1.022	-1.022	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.033	-0.041	14.806	1.343	1.343	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.837	-0.913	12.778	-17.266	-17.266	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.062	-0.026	10.604	0.586	0.586	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.024	0.006	11.553	-0.616	-0.616	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.011	-0.012	11.922	-0.451	-0.451	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.007	-0.014	11.883	-1.022	-1.022	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.045	-0.014	14.663	0.644	0.644	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.036	0.037	14.073	-0.311	-0.311	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.004	-0.034	14.334	1.195	1.195	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.018	0.004	12.336	-0.511	-0.511	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.011	-0.008	6.650	0.199	0.199	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.021	0.005	8.985	-0.521	-0.521	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.006	-0.018	6.358	-2.037	-2.037	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.024	0.020	8.220	2.077	2.077	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.030	-0.024	9.213	-2.292	-2.292	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.015	0.002	11.180	1.398	1.398	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.009	-0.017	13.999	-1.026	-1.026	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.086	0.030	16.704	0.733	0.733	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.819	-0.909	18.460	-14.333	-14.333	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.009	-0.005	15.451	-0.650	-0.650	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.014	-0.003	16.190	-1.029	-1.029	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.094	0.052	17.592	-0.590	-0.590	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.009	0.001	12.474	-0.733	-0.733	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.005	-0.022	12.857	-2.246	-2.246	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.971	-0.991	13.315	-16.393	-16.393	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.016	0.016	14.036	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.057	-0.044	7.488	-0.530	-0.530	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.905	0.953	9.823	18.368	18.368	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.033	0.025	12.012	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.054	-0.026	8.231	0.205	0.205	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.991	-0.984	7.609	-30.978	-30.978	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.967	-0.962	9.654	-18.814	-18.814	0.000	0.000	0.000	0.000

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