FMO DATABASE

FMODB ID: 76KYK

Calculation Name: 2OGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OGK

Chain ID: A

ChEMBL ID:

UniProt ID: O27966

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1219531.345714
FMO2-HF: Nuclear repulsion	1166717.766615
FMO2-HF: Total energy	-52813.579099
FMO2-MP2: Total energy	-52970.403902

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-10.109	-8.115	12.708	-8.096	-6.605	-0.041

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	6	ILE	0	0.023	0.006	3.799	-0.622	1.690	-0.019	-1.333	-0.960	0.005
4	A	7	GLU	-1	-0.954	-0.969	7.024	-0.231	-0.231	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.025	0.001	9.000	0.105	0.105	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.010	-0.013	11.685	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.803	0.889	14.244	0.367	0.367	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.023	0.013	17.490	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.014	0.002	20.374	0.030	0.030	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.043	0.017	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.010	0.010	26.910	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.019	0.029	30.177	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	HIS	1	0.821	0.877	32.640	0.117	0.117	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.050	0.019	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.044	-0.016	40.253	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.791	-0.873	34.160	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.815	-0.898	38.006	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.827	0.889	33.721	0.114	0.114	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.803	-0.896	33.864	-0.145	-0.145	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.876	0.933	34.373	0.106	0.106	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.042	-0.026	30.142	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.012	-0.004	29.764	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.867	-0.917	29.637	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.006	-0.002	29.855	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.039	-0.011	24.476	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.042	-0.028	25.331	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.033	-0.018	26.585	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.068	-0.034	21.258	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.006	-0.007	19.912	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.024	0.002	20.682	0.024	0.024	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.075	-0.066	18.310	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.891	-0.943	24.216	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.037	-0.017	22.929	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.912	-0.955	24.198	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.016	-0.010	24.992	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.001	0.006	26.517	0.016	0.016	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.006	-0.008	28.204	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.032	-0.004	28.861	0.012	0.012	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.833	0.880	31.872	0.109	0.109	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.019	0.012	32.465	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.817	-0.878	33.298	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.032	-0.007	27.781	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.000	0.019	28.187	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.925	-0.981	23.725	-0.183	-0.183	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.042	0.031	20.936	0.004	0.004	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.840	-0.906	17.318	-0.364	-0.364	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.018	0.014	15.373	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	59	THR	0	0.052	0.008	14.371	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.922	0.973	13.853	0.368	0.368	0.000	0.000	0.000	0.000
50	A	61	SER	0	0.057	0.020	11.105	0.022	0.022	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.002	0.002	12.557	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.818	-0.916	15.260	-0.547	-0.547	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.001	0.025	10.499	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.873	0.933	8.355	2.205	2.205	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.908	0.949	12.614	0.529	0.529	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.007	0.005	15.149	0.035	0.035	0.000	0.000	0.000	0.000
57	A	68	TRP	0	0.030	0.000	10.885	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.850	0.912	14.304	0.666	0.666	0.000	0.000	0.000	0.000
59	A	70	ASN	0	-0.023	-0.013	15.299	0.087	0.087	0.000	0.000	0.000	0.000
60	A	71	LEU	0	0.036	0.027	16.186	0.055	0.055	0.000	0.000	0.000	0.000
61	A	72	LEU	0	0.011	-0.003	12.802	0.057	0.057	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.876	-0.923	17.372	-0.463	-0.463	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.035	-0.014	20.170	0.045	0.045	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.033	-0.001	18.225	0.032	0.032	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.028	0.015	21.137	0.041	0.041	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.879	-0.950	20.974	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.038	-0.023	22.199	0.021	0.021	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.008	-0.007	17.002	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.867	-0.944	17.164	-0.341	-0.341	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.912	-0.958	19.173	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.015	-0.010	14.832	0.020	0.020	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.014	0.015	13.079	0.042	0.042	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.074	-0.030	15.792	0.059	0.059	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.011	-0.004	18.098	0.021	0.021	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.043	-0.008	11.377	0.019	0.019	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.923	-0.959	14.239	0.180	0.180	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.881	-0.936	15.723	0.008	0.008	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.758	0.876	15.307	0.208	0.208	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.012	0.001	9.973	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.699	-0.805	13.497	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.879	-0.941	13.319	0.184	0.184	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.119	-0.073	13.319	0.034	0.034	0.000	0.000	0.000	0.000
83	A	94	ASN	0	-0.051	-0.046	8.300	0.022	0.022	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.021	-0.015	9.457	-0.201	-0.201	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.019	0.024	10.830	0.084	0.084	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.044	-0.038	12.629	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.020	-0.005	14.541	0.021	0.021	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.877	0.939	18.229	0.148	0.148	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.057	0.026	20.960	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	ASP	-1	-0.837	-0.910	24.036	-0.140	-0.140	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.779	0.860	27.850	0.135	0.135	0.000	0.000	0.000	0.000
92	A	103	GLN	0	0.037	0.006	29.401	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.815	0.898	29.525	0.169	0.169	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.053	0.042	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.077	-0.032	29.111	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.092	-0.039	32.162	0.005	0.005	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.000	0.000	30.501	0.003	0.003	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.923	-0.975	28.716	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	110	VAL	0	0.001	0.002	22.431	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	111	SER	0	0.046	0.024	25.260	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.020	0.003	20.527	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	113	THR	0	0.028	0.013	24.366	0.028	0.028	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.013	-0.013	25.093	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.005	0.008	27.082	0.013	0.013	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.009	-0.007	27.622	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.858	-0.918	29.230	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	118	PRO	0	-0.045	-0.008	24.716	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	ILE	0	0.031	0.026	23.104	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	ALA	0	-0.062	-0.039	20.948	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.038	0.023	16.098	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.870	0.937	15.302	0.258	0.258	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.014	0.009	10.274	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.931	1.000	8.852	0.256	0.256	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.006	0.000	5.422	-0.476	-0.476	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.022	-0.015	4.145	0.586	0.788	0.000	-0.110	-0.092	0.000
116	A	127	THR	0	0.039	0.026	2.253	1.770	-1.363	10.588	-4.859	-2.596	-0.022
117	A	128	TYR	0	-0.026	0.030	2.734	-2.825	-2.455	0.720	-0.226	-0.864	-0.005
118	A	129	PRO	0	0.067	-0.003	5.615	0.020	0.020	0.000	0.000	0.000	0.000
119	A	130	SER	0	0.023	0.005	6.987	0.482	0.482	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.838	0.904	7.955	-1.338	-1.338	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.879	0.919	9.032	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.751	-0.866	10.542	0.813	0.813	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.890	0.939	6.014	-3.787	-3.787	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.050	-0.020	5.705	0.028	0.028	0.000	0.000	0.000	0.000
125	A	136	ILE	0	0.012	0.003	6.750	-0.497	-0.497	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.942	-0.969	7.339	0.831	0.831	0.000	0.000	0.000	0.000
127	A	138	PHE	0	-0.010	-0.012	2.666	-4.216	-2.046	1.421	-1.541	-2.050	-0.019
128	A	139	ALA	0	0.020	0.003	4.933	-0.715	-0.746	-0.001	-0.002	0.034	0.000
129	A	140	ARG	1	0.963	0.987	8.114	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.923	-0.959	4.381	-2.255	-2.151	-0.001	-0.025	-0.077	0.000
131	A	142	LEU	0	-0.030	-0.011	5.551	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	143	CYS	0	-0.134	-0.054	8.449	0.091	0.091	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.006	0.011	11.272	0.184	0.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)