FMO DATABASE

FMODB ID: 6624Z

Calculation Name: 2OKU-A-Xray372

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: 2023-06-20

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

DOI:

Apendix: None

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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1042574.007098
FMO2-HF: Nuclear repulsion	992898.563375
FMO2-HF: Total energy	-49675.443723
FMO2-MP2: Total energy	-49820.249214

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.
-14.577	-10.627	4.207	-3.101	-5.057	0.011

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 : 0.001 / q_NPA : -0.008

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	0.070	0.032	2.119	2.015	3.357	2.569	-1.444	-2.467	0.000
4	A	446	ALA	0	-0.061	-0.027	2.536	-5.523	-3.848	1.632	-1.248	-2.060	0.010
5	A	447	ALA	0	-0.030	-0.017	3.788	-2.801	-2.016	0.007	-0.318	-0.474	0.001
6	A	448	ILE	0	-0.013	-0.003	5.691	-1.122	-1.122	0.000	0.000	0.000	0.000
7	A	449	ARG	1	1.019	1.022	7.779	-2.692	-2.692	0.000	0.000	0.000	0.000
8	A	450	HIS	0	0.022	0.019	9.205	-0.326	-0.326	0.000	0.000	0.000	0.000
9	A	451	ILE	0	-0.010	-0.002	11.596	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	452	THR	0	0.031	0.006	9.654	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	453	THR	0	-0.097	-0.058	12.544	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	454	GLY	0	0.060	0.044	14.705	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	455	THR	0	-0.046	-0.040	15.614	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	456	TYR	0	-0.001	-0.010	15.146	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	457	ILE	0	0.018	0.020	19.049	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	458	ALA	0	0.045	0.032	21.012	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	459	ARG	1	0.837	0.885	22.181	-0.578	-0.578	0.000	0.000	0.000	0.000
18	A	460	ILE	0	-0.037	-0.017	22.754	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	461	ARG	1	0.776	0.839	23.614	-0.433	-0.433	0.000	0.000	0.000	0.000
20	A	462	GLU	-1	-0.939	-0.964	25.333	0.454	0.454	0.000	0.000	0.000	0.000
21	A	463	GLU	-1	-0.821	-0.876	27.142	0.434	0.434	0.000	0.000	0.000	0.000
22	A	464	TYR	0	-0.027	-0.016	24.391	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	465	GLN	0	-0.039	-0.044	29.346	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	466	GLN	0	-0.068	-0.033	31.371	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	467	THR	0	-0.054	-0.024	32.448	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	468	GLU	-1	-0.966	-0.968	35.010	0.177	0.177	0.000	0.000	0.000	0.000
27	A	469	VAL	0	-0.004	0.000	36.240	0.002	0.002	0.000	0.000	0.000	0.000
28	A	470	LYS	1	0.878	0.928	39.412	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	471	PRO	0	0.024	-0.010	41.420	0.004	0.004	0.000	0.000	0.000	0.000
30	A	472	GLU	-1	-0.831	-0.903	42.291	0.147	0.147	0.000	0.000	0.000	0.000
31	A	473	LEU	0	0.012	0.006	36.068	0.000	0.000	0.000	0.000	0.000	0.000
32	A	474	GLN	0	-0.026	-0.024	37.277	0.017	0.017	0.000	0.000	0.000	0.000
33	A	475	PRO	0	0.020	0.010	37.276	0.007	0.007	0.000	0.000	0.000	0.000
34	A	476	MET	0	-0.038	-0.003	31.637	0.002	0.002	0.000	0.000	0.000	0.000
35	A	477	LYS	1	0.923	0.958	33.111	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	478	GLU	-1	-0.867	-0.908	32.425	0.190	0.190	0.000	0.000	0.000	0.000
37	A	479	ALA	0	-0.076	-0.045	32.442	0.005	0.005	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.012	0.007	28.026	0.008	0.008	0.000	0.000	0.000	0.000
39	A	481	ALA	0	0.045	0.045	27.739	0.027	0.027	0.000	0.000	0.000	0.000
40	A	482	ARG	1	0.954	0.978	27.864	-0.167	-0.167	0.000	0.000	0.000	0.000
41	A	483	MET	0	-0.038	-0.007	25.637	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	484	THR	0	0.012	-0.006	23.442	0.036	0.036	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.861	-0.921	22.997	0.327	0.327	0.000	0.000	0.000	0.000
44	A	486	ARG	1	0.727	0.836	23.698	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	487	ALA	0	0.009	-0.008	19.457	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	488	GLU	-1	-0.808	-0.867	18.955	0.455	0.455	0.000	0.000	0.000	0.000
47	A	489	ALA	0	0.013	0.006	19.416	0.003	0.003	0.000	0.000	0.000	0.000
48	A	490	LEU	0	-0.056	-0.024	17.830	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	491	ILE	0	0.010	0.000	13.951	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	492	ALA	0	0.007	0.026	15.444	0.005	0.005	0.000	0.000	0.000	0.000
51	A	493	PHE	0	-0.003	-0.002	17.809	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	494	VAL	0	-0.001	0.015	12.486	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	495	THR	0	-0.046	-0.049	11.660	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	496	GLU	-1	-0.945	-0.972	13.896	0.229	0.229	0.000	0.000	0.000	0.000
55	A	497	GLN	0	-0.073	-0.049	15.626	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	498	LYS	1	0.851	0.931	13.462	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	499	ASP	-1	-0.804	-0.897	12.486	-0.455	-0.455	0.000	0.000	0.000	0.000
58	A	500	GLN	0	-0.060	-0.063	5.044	0.614	0.614	0.000	0.000	0.000	0.000
59	A	501	GLU	-1	-0.885	-0.943	7.816	-1.669	-1.669	0.000	0.000	0.000	0.000
60	A	502	LEU	0	-0.013	0.007	9.697	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	503	LEU	0	-0.043	-0.027	7.596	0.106	0.106	0.000	0.000	0.000	0.000
62	A	504	ASP	-1	-0.808	-0.915	4.126	-2.598	-2.450	-0.001	-0.091	-0.056	0.000
63	A	505	PHE	0	-0.057	-0.017	7.053	0.061	0.061	0.000	0.000	0.000	0.000
64	A	506	GLN	0	0.031	0.010	10.568	0.114	0.114	0.000	0.000	0.000	0.000
65	A	507	ALA	0	0.020	0.022	7.693	0.182	0.182	0.000	0.000	0.000	0.000
66	A	508	ARG	1	0.936	0.959	9.757	0.077	0.077	0.000	0.000	0.000	0.000
67	A	509	ARG	1	0.973	0.990	11.512	0.174	0.174	0.000	0.000	0.000	0.000
68	A	510	LEU	0	0.044	0.031	11.632	0.034	0.034	0.000	0.000	0.000	0.000
69	A	511	VAL	0	-0.010	-0.001	10.770	0.063	0.063	0.000	0.000	0.000	0.000
70	A	512	GLU	-1	-0.940	-0.981	14.086	0.258	0.258	0.000	0.000	0.000	0.000
71	A	513	MET	0	-0.033	0.011	16.903	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	514	THR	0	0.014	0.001	16.258	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	515	ALA	0	-0.012	-0.004	17.519	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.007	0.008	19.398	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.015	0.017	22.267	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	518	VAL	0	0.009	0.009	19.924	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	519	PHE	0	-0.017	-0.023	19.280	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	520	GLY	0	0.044	0.019	24.367	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	521	HIS	0	0.022	-0.005	25.999	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	522	LEU	0	-0.028	-0.005	23.495	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	523	LEU	0	-0.012	-0.006	27.970	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	524	MET	0	-0.009	-0.001	30.497	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	525	LEU	0	-0.014	-0.013	29.164	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	526	ALA	0	0.030	0.019	32.095	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	527	ALA	0	-0.040	-0.025	33.841	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	528	ASN	0	-0.022	-0.024	35.942	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	529	ASP	-1	-0.961	-0.963	35.252	0.238	0.238	0.000	0.000	0.000	0.000
88	A	530	ASP	-1	-0.883	-0.920	38.177	0.153	0.153	0.000	0.000	0.000	0.000
89	A	531	ASP	-1	-0.746	-0.855	39.312	0.156	0.156	0.000	0.000	0.000	0.000
90	A	532	SER	0	-0.067	-0.052	41.329	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	533	PHE	0	-0.072	-0.035	36.176	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	534	ARG	1	0.789	0.873	36.827	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	535	GLN	0	0.013	0.006	37.462	0.003	0.003	0.000	0.000	0.000	0.000
94	A	536	SER	0	0.013	-0.011	35.330	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	537	ALA	0	0.025	0.016	33.039	0.006	0.006	0.000	0.000	0.000	0.000
96	A	538	GLU	-1	-0.877	-0.939	32.933	0.160	0.160	0.000	0.000	0.000	0.000
97	A	539	VAL	0	-0.036	-0.018	33.603	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	540	TYR	0	-0.023	-0.018	27.950	0.003	0.003	0.000	0.000	0.000	0.000
99	A	541	LEU	0	0.000	0.008	29.333	0.010	0.010	0.000	0.000	0.000	0.000
100	A	542	ARG	1	0.891	0.949	30.042	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	543	TYR	0	-0.002	0.011	24.360	0.002	0.002	0.000	0.000	0.000	0.000
102	A	544	GLY	0	0.066	0.031	25.604	0.000	0.000	0.000	0.000	0.000	0.000
103	A	545	GLN	0	0.007	-0.015	25.894	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	546	ALA	0	0.005	0.005	27.657	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	547	GLU	-1	-0.836	-0.907	22.996	0.127	0.127	0.000	0.000	0.000	0.000
106	A	548	GLN	0	-0.017	-0.041	22.097	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	549	GLU	-1	-0.860	-0.884	23.497	0.123	0.123	0.000	0.000	0.000	0.000
108	A	550	LYS	1	0.797	0.878	24.016	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	551	ILE	0	-0.024	-0.009	18.479	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	552	ASP	-1	-0.746	-0.867	20.661	0.161	0.161	0.000	0.000	0.000	0.000
111	A	553	SER	0	-0.006	-0.001	22.283	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	554	TYR	0	-0.025	-0.013	17.411	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	555	VAL	0	-0.021	-0.026	16.788	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	556	ARG	1	0.821	0.889	19.185	-0.190	-0.190	0.000	0.000	0.000	0.000
115	A	557	ALA	0	-0.037	-0.002	21.878	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	558	PHE	0	-0.053	-0.014	16.218	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	559	ARG	1	0.863	0.920	20.284	0.197	0.197	0.000	0.000	0.000	0.000
118	A	560	PRO	0	0.042	0.011	16.439	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	561	GLU	-1	-0.860	-0.930	17.271	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	562	GLU	-1	-0.967	-0.969	18.929	-0.255	-0.255	0.000	0.000	0.000	0.000
121	A	563	LEU	0	-0.069	-0.016	12.638	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	564	THR	0	-0.021	-0.008	13.603	-0.037	-0.037	0.000	0.000	0.000	0.000

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