FMO DATABASE

FMODB ID: 52Q5Z

Calculation Name: 4W6X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6X

Chain ID: B

ChEMBL ID:

UniProt ID: Q47212

Base Structure: X-ray

Registration Date: 2023-06-26

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019779.66947
FMO2-HF: Nuclear repulsion	971248.047287
FMO2-HF: Total energy	-48531.622183
FMO2-MP2: Total energy	-48669.355136

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(B:1:GLN)

Summations of interaction energy for fragment #1(B:1: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.
-17.72	-17.428	9.566	-5.348	-4.511	-0.041

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.013

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	B	3	GLN	0	0.023	0.017	1.830	-15.039	-15.276	9.557	-5.097	-4.223	-0.040
4	B	4	LEU	0	-0.005	0.000	4.443	1.844	2.006	-0.001	-0.042	-0.120	0.000
5	B	5	GLN	0	-0.008	-0.001	7.456	0.535	0.535	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.756	-0.870	10.308	-1.701	-1.701	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.025	-0.021	13.501	0.145	0.145	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.023	-0.007	16.964	-0.004	-0.004	0.000	0.000	0.000	0.000
9	B	9	GLY	0	-0.011	0.015	19.738	0.054	0.054	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.019	0.006	21.390	0.024	0.024	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.021	-0.013	24.470	0.003	0.003	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.015	-0.004	28.048	0.000	0.000	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.017	0.021	30.406	0.011	0.011	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.000	-0.038	33.219	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.027	-0.013	34.050	0.014	0.014	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.001	0.008	32.987	0.000	0.000	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.045	-0.034	29.786	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.023	0.017	24.850	0.006	0.006	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.894	0.948	21.816	0.803	0.803	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.005	0.032	18.363	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.022	-0.028	17.531	0.059	0.059	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.088	-0.023	11.422	-0.126	-0.126	0.000	0.000	0.000	0.000
23	B	23	THR	0	0.022	0.040	11.126	0.275	0.275	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.007	-0.010	8.683	-0.475	-0.475	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.006	0.000	7.273	0.460	0.460	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.040	0.011	4.020	-1.456	-1.421	-0.001	-0.031	-0.003	0.000
27	B	27	TYR	0	-0.085	-0.032	3.558	-1.442	-1.110	0.011	-0.178	-0.165	-0.001
28	B	28	THR	0	0.020	-0.004	5.821	0.627	0.627	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.030	-0.033	7.897	0.843	0.843	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.879	0.930	10.342	1.012	1.012	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.917	0.950	13.772	0.601	0.601	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.022	-0.020	12.685	-0.033	-0.033	0.000	0.000	0.000	0.000
33	B	33	CYS	0	-0.057	-0.011	14.838	0.157	0.157	0.000	0.000	0.000	0.000
34	B	34	MET	0	0.029	0.024	11.444	-0.171	-0.171	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.032	-0.002	14.405	0.228	0.228	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.010	0.008	14.882	-0.202	-0.202	0.000	0.000	0.000	0.000
37	B	37	PHE	0	0.015	0.004	15.657	0.141	0.141	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.778	0.880	17.873	0.421	0.421	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.025	0.014	17.864	-0.037	-0.037	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.048	0.037	20.850	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.030	-0.007	23.981	0.011	0.011	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.013	-0.006	24.166	0.022	0.022	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.901	0.973	24.250	0.283	0.283	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.854	-0.942	22.200	-0.273	-0.273	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.805	0.918	12.891	0.827	0.827	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.828	-0.883	20.229	-0.401	-0.401	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.013	-0.001	19.728	-0.072	-0.072	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.016	-0.030	20.176	0.056	0.056	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.011	-0.010	20.288	0.068	0.068	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.022	0.003	18.462	-0.139	-0.139	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.028	-0.005	18.687	0.111	0.111	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.082	0.037	18.735	-0.095	-0.095	0.000	0.000	0.000	0.000
53	B	53	SER	0	0.073	0.034	18.740	0.014	0.014	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.000	0.004	20.460	0.016	0.016	0.000	0.000	0.000	0.000
55	B	55	GLY	0	-0.016	-0.004	23.123	0.031	0.031	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.034	-0.013	24.301	0.033	0.033	0.000	0.000	0.000	0.000
57	B	57	THR	0	0.004	-0.005	23.645	-0.041	-0.041	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.028	-0.008	23.170	0.047	0.047	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.049	0.019	23.586	-0.063	-0.063	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.043	-0.040	19.452	0.064	0.064	0.000	0.000	0.000	0.000
61	B	61	ALA	0	0.061	0.039	25.112	0.036	0.036	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.813	-0.908	26.763	-0.319	-0.319	0.000	0.000	0.000	0.000
63	B	63	SER	0	-0.014	-0.001	29.449	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.015	0.006	25.497	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.852	0.922	28.846	0.351	0.351	0.000	0.000	0.000	0.000
66	B	66	GLY	0	-0.002	0.008	30.621	0.024	0.024	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.739	0.849	29.523	0.379	0.379	0.000	0.000	0.000	0.000
68	B	68	PHE	0	0.007	-0.004	24.378	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.043	-0.021	26.212	0.024	0.024	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.026	0.008	18.640	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.045	-0.032	21.612	0.060	0.060	0.000	0.000	0.000	0.000
72	B	72	GLN	0	0.018	-0.005	19.010	-0.152	-0.152	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.824	-0.917	18.216	-1.084	-1.084	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.023	-0.014	21.169	0.026	0.026	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.006	0.030	17.029	0.046	0.046	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.868	0.909	16.651	0.833	0.833	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.804	-0.865	12.766	-2.033	-2.033	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.001	-0.003	13.349	-0.319	-0.319	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.028	-0.007	14.557	0.193	0.193	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.010	-0.027	17.084	-0.046	-0.046	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.015	0.008	19.834	0.034	0.034	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.907	0.957	21.566	0.494	0.494	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.016	0.007	23.603	0.008	0.008	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.013	-0.015	26.871	0.013	0.013	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.026	0.016	30.671	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.003	0.010	26.941	0.007	0.007	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.858	0.909	30.739	0.309	0.309	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.071	0.032	30.512	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.821	-0.897	30.135	-0.294	-0.294	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.766	-0.843	26.709	-0.422	-0.422	0.000	0.000	0.000	0.000
91	B	91	THR	0	0.000	0.015	25.465	-0.050	-0.050	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.030	-0.021	22.078	0.023	0.023	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.021	0.012	16.861	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.008	-0.040	18.004	0.006	0.006	0.000	0.000	0.000	0.000
95	B	95	TYR	0	0.014	0.002	12.649	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.027	0.003	10.486	-0.275	-0.275	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.020	-0.003	8.072	0.207	0.207	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.012	-0.018	10.815	0.049	0.049	0.000	0.000	0.000	0.000
99	B	100	SER	0	0.013	0.007	11.900	-0.026	-0.026	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.042	-0.020	13.730	0.179	0.179	0.000	0.000	0.000	0.000
101	B	102	SER	0	-0.027	-0.014	17.192	-0.092	-0.092	0.000	0.000	0.000	0.000
102	B	103	VAL	0	0.019	0.003	19.322	-0.026	-0.026	0.000	0.000	0.000	0.000
103	B	104	CYS	0	0.004	0.008	19.890	-0.043	-0.043	0.000	0.000	0.000	0.000
104	B	105	PRO	0	0.017	0.030	17.448	0.069	0.069	0.000	0.000	0.000	0.000
105	B	106	PRO	0	0.033	0.010	20.812	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.037	0.023	20.398	-0.058	-0.058	0.000	0.000	0.000	0.000
107	B	108	HIS	0	-0.007	-0.016	19.502	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	109	VAL	0	0.025	0.001	15.096	-0.058	-0.058	0.000	0.000	0.000	0.000
109	B	110	ALA	0	0.015	0.003	14.462	-0.093	-0.093	0.000	0.000	0.000	0.000
110	B	111	TRP	0	-0.037	-0.013	15.344	0.037	0.037	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.003	0.005	12.202	0.009	0.009	0.000	0.000	0.000	0.000
112	B	113	ASN	0	0.013	0.014	8.861	0.217	0.217	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.782	-0.875	5.275	-4.780	-4.780	0.000	0.000	0.000	0.000
114	B	115	TRP	0	-0.027	-0.027	6.657	0.670	0.670	0.000	0.000	0.000	0.000
115	B	116	GLY	0	0.027	0.019	7.057	-0.765	-0.765	0.000	0.000	0.000	0.000
116	B	117	GLN	0	-0.059	-0.048	8.705	0.498	0.498	0.000	0.000	0.000	0.000
117	B	118	GLY	0	-0.005	-0.015	10.663	0.304	0.304	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.058	-0.036	14.086	0.092	0.092	0.000	0.000	0.000	0.000
119	B	120	GLN	0	-0.001	0.007	17.147	0.050	0.050	0.000	0.000	0.000	0.000
120	B	121	VAL	0	0.022	0.015	20.745	-0.011	-0.011	0.000	0.000	0.000	0.000
121	B	122	THR	0	-0.021	-0.021	23.485	0.016	0.016	0.000	0.000	0.000	0.000
122	B	123	VAL	0	0.008	0.022	26.959	0.004	0.004	0.000	0.000	0.000	0.000
123	B	124	SER	0	0.027	0.016	30.102	0.016	0.016	0.000	0.000	0.000	0.000
124	B	125	SER	0	0.005	0.003	33.513	-0.002	-0.002	0.000	0.000	0.000	0.000

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