FMO DATABASE

FMODB ID: KGLR3

Calculation Name: 1WHI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WHI

Chain ID: A

ChEMBL ID:

UniProt ID: P04450

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

Total energy (hartree)

FMO2-HF: Electronic energy	-992333.729765
FMO2-HF: Nuclear repulsion	945953.656402
FMO2-HF: Total energy	-46380.073364
FMO2-MP2: Total energy	-46516.432714

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:1:MET)

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

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.
-19.891	-26.786	33.512	-11.345	-15.273	0.047

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.054

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	3	GLN	0	0.014	-0.009	2.812	0.115	3.277	0.078	-1.360	-1.880	0.004
4	A	4	GLN	0	-0.041	-0.031	5.938	0.394	0.394	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.865	-0.943	8.711	-1.882	-1.882	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.009	0.012	5.983	-0.821	-0.821	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.935	0.965	8.027	1.722	1.722	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.037	-0.016	7.628	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.950	0.966	11.200	0.975	0.975	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.003	0.000	13.834	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.018	0.003	16.063	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.738	-0.855	17.835	-0.394	-0.394	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.021	0.009	21.154	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.034	-0.045	21.574	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.034	0.019	23.654	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.056	-0.022	19.723	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.881	0.906	19.783	0.433	0.433	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.833	-0.905	14.129	-1.002	-1.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.004	0.003	13.258	0.085	0.085	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.011	11.979	-0.178	-0.178	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.004	-0.009	8.741	0.224	0.224	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.005	0.025	11.629	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.978	0.975	11.486	0.770	0.770	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.004	0.011	7.075	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.039	-0.017	10.540	0.148	0.148	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.041	-0.002	12.107	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.020	0.021	13.920	0.076	0.076	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.004	-0.009	13.016	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.066	0.035	11.660	0.079	0.079	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.759	0.866	6.831	0.916	0.916	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.953	0.968	5.834	1.265	1.265	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.001	-0.007	2.296	-3.224	-1.947	5.750	-1.958	-5.070	-0.017
33	A	33	ALA	0	-0.013	0.004	4.150	0.775	1.081	-0.001	-0.060	-0.245	0.000
34	A	34	ASN	0	-0.033	-0.034	4.632	-0.691	-0.558	-0.001	-0.014	-0.118	0.000
35	A	35	ILE	0	0.021	-0.011	6.395	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.022	-0.003	10.021	0.106	0.106	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.775	-0.834	7.575	-0.869	-0.869	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	-0.007	10.965	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.022	-0.010	9.342	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	0.006	12.502	0.173	0.173	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	-0.004	13.872	-0.182	-0.182	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.068	0.037	15.604	0.121	0.121	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.030	-0.015	17.116	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.871	0.932	15.547	0.892	0.892	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.819	-0.904	18.717	-0.422	-0.422	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.039	0.011	20.748	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.011	0.010	23.506	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.010	-0.010	26.708	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.026	0.006	29.648	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.026	0.037	28.948	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.017	0.000	27.248	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.040	-0.001	22.443	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.920	0.941	25.585	0.314	0.314	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.867	0.938	22.898	0.431	0.431	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.027	0.014	22.079	0.036	0.036	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.029	0.026	23.092	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.016	0.006	19.057	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.043	-0.018	17.984	0.072	0.072	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.913	0.946	17.048	0.391	0.391	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.012	-0.006	14.623	0.066	0.066	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.009	0.025	13.878	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.008	-0.008	8.018	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.008	-0.010	11.415	0.161	0.161	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.761	0.876	11.105	0.410	0.410	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.004	-0.008	5.587	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.892	0.930	6.038	0.571	0.571	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.855	0.896	2.170	-19.988	-31.796	27.687	-7.951	-7.928	0.060
68	A	68	GLY	0	0.046	0.017	5.259	0.265	0.300	-0.001	-0.002	-0.032	0.000
69	A	69	VAL	0	-0.051	-0.012	7.296	0.512	0.512	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.956	0.984	9.784	-1.138	-1.138	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.793	0.835	12.071	-0.542	-0.542	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.008	-0.024	15.214	0.044	0.044	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.824	-0.875	17.968	0.523	0.523	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.012	0.005	18.255	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.061	-0.044	17.574	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.036	-0.001	11.513	0.165	0.165	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.002	0.013	12.739	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.938	0.968	9.566	-0.981	-0.981	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.026	0.007	10.176	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.847	-0.922	10.529	0.063	0.063	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.825	-0.896	10.328	-0.615	-0.615	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.005	-0.004	5.094	0.622	0.622	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.005	0.013	8.676	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.059	-0.030	11.412	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.048	0.033	13.519	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.000	-0.006	17.167	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.054	-0.026	17.816	0.059	0.059	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.879	0.935	20.959	0.213	0.213	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.828	-0.917	22.345	-0.398	-0.398	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.826	-0.894	23.353	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.794	0.875	19.536	0.215	0.215	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.052	-0.027	21.922	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.005	0.001	21.966	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.938	0.961	22.897	0.413	0.413	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.016	0.028	23.776	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.019	-0.022	25.302	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.902	0.948	25.548	0.169	0.169	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.036	0.020	19.607	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.011	0.001	20.350	0.037	0.037	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.063	0.029	18.765	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.046	0.028	17.193	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.002	0.008	15.992	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.015	0.004	14.028	0.056	0.056	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.993	0.981	15.977	-0.249	-0.249	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.721	-0.830	12.615	0.381	0.381	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.024	-0.008	14.293	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.936	0.963	16.588	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.836	-0.919	16.071	0.153	0.153	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.789	0.901	12.786	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.813	-0.890	17.592	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.034	0.034	15.616	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.024	-0.003	20.514	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.988	1.003	23.813	0.135	0.135	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.036	0.016	18.632	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.004	-0.002	19.413	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.083	-0.047	22.594	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.043	-0.033	24.244	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.037	-0.006	21.221	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.019	0.000	21.796	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.892	-0.941	22.246	0.107	0.107	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.027	-0.006	19.991	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.025	0.034	17.910	0.082	0.082	0.000	0.000	0.000	0.000

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