FMO DATABASE

FMODB ID: 7J89K

Calculation Name: 2OKU-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OKU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MW70

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1043197.708072
FMO2-HF: Nuclear repulsion	993503.573331
FMO2-HF: Total energy	-49694.134741
FMO2-MP2: Total energy	-49839.019478

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:443:GLN )

Summations of interaction energy for fragment #1(A:443:GLN )

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.
-12.563	-11.274	7.374	-3.296	-5.367	0.013

Interaction energy analysis for fragmet #1(A:443:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.003

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	445	VAL	0	0.060	0.029	2.019	3.695	2.542	5.768	-1.824	-2.792	0.002
4	A	446	ALA	0	-0.061	-0.026	2.576	-5.836	-4.324	1.598	-1.117	-1.993	0.010
5	A	447	ALA	0	-0.018	-0.012	3.789	-2.909	-2.048	0.008	-0.349	-0.520	0.001
6	A	448	ILE	0	-0.011	-0.001	5.694	-1.150	-1.150	0.000	0.000	0.000	0.000
7	A	449	ARG	1	0.992	1.000	7.817	-2.473	-2.473	0.000	0.000	0.000	0.000
8	A	450	HIS	0	0.020	0.007	9.205	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	451	ILE	0	-0.020	-0.003	11.559	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	452	THR	0	0.003	-0.008	9.902	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	453	THR	0	-0.040	-0.014	12.667	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	454	GLY	0	0.053	0.040	14.705	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	455	THR	0	-0.038	-0.035	15.669	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	456	TYR	0	0.000	-0.012	15.462	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	457	ILE	0	0.026	0.025	19.052	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	458	ALA	0	0.054	0.033	21.012	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	459	ARG	1	0.874	0.933	22.195	-0.588	-0.588	0.000	0.000	0.000	0.000
18	A	460	ILE	0	-0.040	-0.017	22.893	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	461	ARG	1	0.785	0.865	23.810	-0.433	-0.433	0.000	0.000	0.000	0.000
20	A	462	GLU	-1	-0.946	-0.966	25.579	0.420	0.420	0.000	0.000	0.000	0.000
21	A	463	GLU	-1	-0.849	-0.916	27.381	0.419	0.419	0.000	0.000	0.000	0.000
22	A	464	TYR	0	-0.028	-0.019	23.926	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	465	GLN	0	-0.058	-0.049	29.313	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	466	GLN	0	-0.066	-0.034	31.354	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	467	THR	0	-0.045	-0.022	32.452	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	468	GLU	-1	-0.969	-0.965	35.020	0.180	0.180	0.000	0.000	0.000	0.000
27	A	469	VAL	0	0.005	0.005	36.274	0.003	0.003	0.000	0.000	0.000	0.000
28	A	470	LYS	1	0.972	0.984	39.419	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	471	PRO	0	0.024	-0.012	41.420	0.005	0.005	0.000	0.000	0.000	0.000
30	A	472	GLU	-1	-0.927	-0.959	42.013	0.160	0.160	0.000	0.000	0.000	0.000
31	A	473	LEU	0	0.036	0.018	36.306	0.001	0.001	0.000	0.000	0.000	0.000
32	A	474	GLN	0	-0.048	-0.021	37.260	0.016	0.016	0.000	0.000	0.000	0.000
33	A	475	PRO	0	0.022	0.009	37.333	0.008	0.008	0.000	0.000	0.000	0.000
34	A	476	MET	0	-0.031	0.002	31.361	0.003	0.003	0.000	0.000	0.000	0.000
35	A	477	LYS	1	0.932	0.961	33.104	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	478	GLU	-1	-0.875	-0.925	32.514	0.199	0.199	0.000	0.000	0.000	0.000
37	A	479	ALA	0	-0.071	-0.041	32.497	0.006	0.006	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.008	0.006	27.880	0.011	0.011	0.000	0.000	0.000	0.000
39	A	481	ALA	0	0.046	0.044	27.885	0.029	0.029	0.000	0.000	0.000	0.000
40	A	482	ARG	1	0.960	0.981	28.055	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	483	MET	0	-0.044	-0.012	25.607	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	484	THR	0	0.007	-0.009	23.442	0.044	0.044	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.860	-0.926	23.194	0.331	0.331	0.000	0.000	0.000	0.000
44	A	486	ARG	1	0.798	0.900	23.888	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	487	ALA	0	0.001	-0.005	19.613	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	488	GLU	-1	-0.811	-0.882	19.147	0.446	0.446	0.000	0.000	0.000	0.000
47	A	489	ALA	0	0.010	0.002	19.600	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	490	LEU	0	-0.058	-0.022	18.000	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	491	ILE	0	0.013	0.000	14.078	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	492	ALA	0	0.004	0.014	15.613	0.004	0.004	0.000	0.000	0.000	0.000
51	A	493	PHE	0	-0.002	-0.003	17.960	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	494	VAL	0	0.004	0.012	12.609	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	495	THR	0	-0.062	-0.042	11.992	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	496	GLU	-1	-0.941	-0.975	14.039	0.209	0.209	0.000	0.000	0.000	0.000
55	A	497	GLN	0	-0.064	-0.039	15.623	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	498	LYS	1	0.851	0.931	13.554	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	499	ASP	-1	-0.806	-0.895	12.565	-0.438	-0.438	0.000	0.000	0.000	0.000
58	A	500	GLN	0	-0.055	-0.060	5.425	0.504	0.504	0.000	0.000	0.000	0.000
59	A	501	GLU	-1	-0.869	-0.934	7.877	-1.649	-1.649	0.000	0.000	0.000	0.000
60	A	502	LEU	0	-0.011	0.009	9.723	0.011	0.011	0.000	0.000	0.000	0.000
61	A	503	LEU	0	-0.053	-0.032	7.582	0.145	0.145	0.000	0.000	0.000	0.000
62	A	504	ASP	-1	-0.855	-0.934	4.851	-1.399	-1.330	0.000	-0.006	-0.062	0.000
63	A	505	PHE	0	-0.064	-0.022	7.159	0.098	0.098	0.000	0.000	0.000	0.000
64	A	506	GLN	0	0.035	0.007	10.587	0.138	0.138	0.000	0.000	0.000	0.000
65	A	507	ALA	0	0.010	0.018	7.812	0.179	0.179	0.000	0.000	0.000	0.000
66	A	508	ARG	1	0.948	0.957	9.752	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	509	ARG	1	0.985	1.000	11.196	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	510	LEU	0	0.044	0.028	11.701	0.019	0.019	0.000	0.000	0.000	0.000
69	A	511	VAL	0	-0.010	-0.004	10.458	0.048	0.048	0.000	0.000	0.000	0.000
70	A	512	GLU	-1	-0.940	-0.978	13.784	0.386	0.386	0.000	0.000	0.000	0.000
71	A	513	MET	0	-0.032	0.012	16.584	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	514	THR	0	0.020	0.009	16.511	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	515	ALA	0	-0.009	-0.004	17.238	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.024	0.011	19.091	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.006	0.017	22.069	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	518	VAL	0	0.005	0.002	19.886	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	519	PHE	0	-0.014	-0.021	19.311	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	520	GLY	0	0.045	0.020	24.075	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	521	HIS	0	0.016	-0.006	26.114	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	522	LEU	0	-0.025	-0.004	23.145	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	523	LEU	0	-0.022	-0.010	27.645	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	524	MET	0	-0.011	-0.003	30.181	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	525	LEU	0	-0.015	-0.017	28.956	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	526	ALA	0	0.035	0.024	31.778	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	527	ALA	0	-0.042	-0.024	33.493	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	528	ASN	0	-0.038	-0.035	35.622	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	529	ASP	-1	-0.953	-0.956	35.122	0.250	0.250	0.000	0.000	0.000	0.000
88	A	530	ASP	-1	-0.897	-0.941	37.835	0.170	0.170	0.000	0.000	0.000	0.000
89	A	531	ASP	-1	-0.817	-0.914	38.942	0.172	0.172	0.000	0.000	0.000	0.000
90	A	532	SER	0	-0.043	-0.020	40.974	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	533	PHE	0	-0.079	-0.044	35.856	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	534	ARG	1	0.871	0.940	36.539	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	535	GLN	0	0.010	0.005	37.162	0.003	0.003	0.000	0.000	0.000	0.000
94	A	536	SER	0	0.008	-0.012	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	537	ALA	0	0.020	0.011	32.744	0.009	0.009	0.000	0.000	0.000	0.000
96	A	538	GLU	-1	-0.880	-0.942	32.628	0.185	0.185	0.000	0.000	0.000	0.000
97	A	539	VAL	0	-0.029	-0.016	33.327	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	540	TYR	0	-0.011	-0.012	27.835	0.007	0.007	0.000	0.000	0.000	0.000
99	A	541	LEU	0	-0.003	0.005	29.023	0.014	0.014	0.000	0.000	0.000	0.000
100	A	542	ARG	1	0.866	0.935	29.723	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	543	TYR	0	0.011	0.013	24.238	0.003	0.003	0.000	0.000	0.000	0.000
102	A	544	GLY	0	0.063	0.029	25.288	0.004	0.004	0.000	0.000	0.000	0.000
103	A	545	GLN	0	0.014	-0.006	25.573	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	546	ALA	0	-0.008	-0.002	27.445	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	547	GLU	-1	-0.859	-0.924	22.696	0.208	0.208	0.000	0.000	0.000	0.000
106	A	548	GLN	0	-0.025	-0.045	22.246	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	549	GLU	-1	-0.883	-0.922	23.672	0.150	0.150	0.000	0.000	0.000	0.000
108	A	550	LYS	1	0.829	0.903	23.838	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	551	ILE	0	-0.032	-0.010	18.403	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	552	ASP	-1	-0.812	-0.921	20.819	0.192	0.192	0.000	0.000	0.000	0.000
111	A	553	SER	0	-0.002	0.001	22.449	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	554	TYR	0	-0.042	-0.017	17.400	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	555	VAL	0	-0.027	-0.028	17.040	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	556	ARG	1	0.835	0.910	19.326	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	557	ALA	0	-0.029	0.000	22.017	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	558	PHE	0	-0.040	-0.008	16.178	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	559	ARG	1	0.971	0.986	20.383	0.153	0.153	0.000	0.000	0.000	0.000
118	A	560	PRO	0	0.059	0.024	16.626	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	561	GLU	-1	-0.931	-0.979	17.306	-0.229	-0.229	0.000	0.000	0.000	0.000
120	A	562	GLU	-1	-1.019	-0.999	18.815	-0.213	-0.213	0.000	0.000	0.000	0.000
121	A	563	LEU	0	-0.071	-0.018	12.650	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	564	THR	0	-0.034	-0.024	15.073	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1	NME	0	0.005	0.010	13.152	-0.093	-0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:443:GLN )