FMO DATABASE

FMODB ID: 49KYN

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	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019556.656363
FMO2-HF: Nuclear repulsion	971025.702522
FMO2-HF: Total energy	-48530.953841
FMO2-MP2: Total energy	-48668.749879

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.
-15.082	-15.797	9.695	-4.806	-4.174	-0.044

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 : -0.056 / q_NPA : -0.043

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	B	3	GLN	0	0.017	0.009	1.826	-14.977	-16.201	9.690	-4.587	-3.879	-0.043
4	B	4	LEU	0	-0.011	-0.001	4.424	1.934	2.109	-0.001	-0.046	-0.128	0.000
5	B	5	GLN	0	-0.023	-0.009	7.460	0.492	0.492	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.722	-0.864	10.297	-1.513	-1.513	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.042	-0.031	13.501	0.097	0.097	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.033	0.004	16.958	0.012	0.012	0.000	0.000	0.000	0.000
9	B	9	GLY	0	-0.001	0.018	19.727	0.056	0.056	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.016	0.002	21.394	0.019	0.019	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.017	-0.010	24.473	0.016	0.016	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.025	-0.010	28.054	0.000	0.000	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.025	0.027	30.414	0.007	0.007	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.010	-0.045	33.233	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.033	-0.015	34.068	0.012	0.012	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.003	0.005	32.998	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.060	-0.038	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.055	0.027	24.270	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.909	0.955	22.450	0.654	0.654	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.002	0.022	18.414	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.005	-0.017	17.355	0.071	0.071	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.124	-0.037	11.558	-0.115	-0.115	0.000	0.000	0.000	0.000
23	B	23	THR	0	0.027	0.038	11.028	0.239	0.239	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.014	-0.006	8.689	-0.500	-0.500	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.001	0.004	6.960	0.330	0.330	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.037	0.006	3.817	-1.495	-1.462	-0.001	-0.033	0.001	0.000
27	B	27	TYR	0	-0.059	-0.010	3.671	1.421	1.722	0.007	-0.140	-0.168	-0.001
28	B	28	THR	0	0.004	-0.013	6.249	0.133	0.133	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.037	-0.033	7.914	0.550	0.550	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.903	0.947	11.208	0.088	0.088	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.908	0.945	14.499	0.130	0.130	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.041	-0.036	13.427	0.080	0.080	0.000	0.000	0.000	0.000
33	B	33	CYS	0	-0.040	-0.005	14.941	0.068	0.068	0.000	0.000	0.000	0.000
34	B	34	MET	0	0.033	0.021	11.837	-0.104	-0.104	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.032	0.008	14.445	0.172	0.172	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.008	0.010	14.918	-0.185	-0.185	0.000	0.000	0.000	0.000
37	B	37	PHE	0	-0.005	-0.002	15.985	0.124	0.124	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.808	0.908	17.917	0.323	0.323	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.020	0.006	18.207	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.027	0.024	20.935	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.032	-0.011	24.061	0.010	0.010	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.013	0.002	24.236	0.021	0.021	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.914	0.978	24.368	0.247	0.247	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.872	-0.952	22.289	-0.213	-0.213	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.842	0.934	12.943	0.686	0.686	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.854	-0.917	20.328	-0.294	-0.294	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.022	0.009	19.778	-0.063	-0.063	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.014	-0.021	20.220	0.041	0.041	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.013	-0.019	20.331	0.058	0.058	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.044	0.007	18.244	-0.081	-0.081	0.000	0.000	0.000	0.000
51	B	51	ILE	0	0.012	0.012	18.789	0.080	0.080	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.085	0.051	18.769	-0.067	-0.067	0.000	0.000	0.000	0.000
53	B	53	SER	0	0.062	0.011	19.294	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	54	GLY	0	-0.018	-0.014	20.936	0.002	0.002	0.000	0.000	0.000	0.000
55	B	55	GLY	0	-0.007	-0.002	23.173	0.013	0.013	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.049	-0.025	24.326	0.015	0.015	0.000	0.000	0.000	0.000
57	B	57	THR	0	0.003	0.001	23.692	-0.029	-0.029	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.012	-0.003	23.133	0.056	0.056	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.024	0.005	23.629	-0.053	-0.053	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.075	-0.043	19.583	0.009	0.009	0.000	0.000	0.000	0.000
61	B	61	ALA	0	0.063	0.040	25.162	0.026	0.026	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.806	-0.904	26.810	-0.221	-0.221	0.000	0.000	0.000	0.000
63	B	63	SER	0	-0.022	-0.008	29.517	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.025	0.014	25.549	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.861	0.928	28.974	0.234	0.234	0.000	0.000	0.000	0.000
66	B	66	GLY	0	-0.009	0.005	30.660	0.017	0.017	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.718	0.839	29.796	0.301	0.301	0.000	0.000	0.000	0.000
68	B	68	PHE	0	0.013	-0.006	24.447	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.047	-0.024	26.230	0.025	0.025	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.026	0.004	18.685	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.055	-0.032	21.617	0.051	0.051	0.000	0.000	0.000	0.000
72	B	72	GLN	0	0.030	0.008	19.048	-0.132	-0.132	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.850	-0.939	18.549	-0.855	-0.855	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.021	-0.026	21.169	0.033	0.033	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.008	0.041	16.814	0.054	0.054	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.914	0.941	16.536	0.550	0.550	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.821	-0.871	12.999	-1.341	-1.341	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.005	-0.002	13.348	-0.318	-0.318	0.000	0.000	0.000	0.000
79	B	79	VAL	0	-0.025	0.000	14.664	0.169	0.169	0.000	0.000	0.000	0.000
80	B	80	PHE	0	-0.021	-0.032	17.093	-0.064	-0.064	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.017	0.006	19.846	0.043	0.043	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.930	0.967	21.585	0.399	0.399	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.013	0.014	23.738	0.012	0.012	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.031	0.012	26.891	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.007	-0.003	30.691	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.011	0.012	26.889	0.009	0.009	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.948	0.979	30.753	0.251	0.251	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.070	0.027	30.539	-0.019	-0.019	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.901	-0.952	30.164	-0.238	-0.238	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.777	-0.867	26.787	-0.344	-0.344	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.017	0.005	25.493	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.030	-0.025	22.118	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.018	0.016	16.842	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.004	-0.035	18.032	0.023	0.023	0.000	0.000	0.000	0.000
95	B	95	TYR	0	0.002	0.003	12.585	-0.039	-0.039	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.039	0.011	10.544	-0.270	-0.270	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.016	-0.004	8.172	0.180	0.180	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.021	-0.001	10.869	0.079	0.079	0.000	0.000	0.000	0.000
99	B	100	SER	0	0.005	-0.001	12.311	0.004	0.004	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.036	-0.010	14.113	0.136	0.136	0.000	0.000	0.000	0.000
101	B	102	SER	0	-0.025	-0.028	17.561	-0.053	-0.053	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.010	-0.001	20.033	-0.035	-0.035	0.000	0.000	0.000	0.000
103	B	104	CYS	0	0.031	-0.011	19.918	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	105	PRO	0	-0.007	0.030	17.585	0.052	0.052	0.000	0.000	0.000	0.000
105	B	106	PRO	0	0.049	0.027	20.920	-0.028	-0.028	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.034	0.017	20.511	-0.038	-0.038	0.000	0.000	0.000	0.000
107	B	108	HIS	0	-0.006	-0.014	19.707	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	109	VAL	0	0.033	0.004	15.226	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	110	ALA	0	0.007	0.001	14.579	-0.061	-0.061	0.000	0.000	0.000	0.000
110	B	111	TRP	0	-0.033	-0.013	15.460	0.053	0.053	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.013	-0.010	12.352	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	113	ASN	0	0.023	0.022	8.848	-0.027	-0.027	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.776	-0.878	5.620	-2.759	-2.759	0.000	0.000	0.000	0.000
114	B	115	TRP	0	-0.012	-0.018	6.766	0.547	0.547	0.000	0.000	0.000	0.000
115	B	116	GLY	0	0.012	0.004	7.095	-0.778	-0.778	0.000	0.000	0.000	0.000
116	B	117	GLN	0	-0.055	-0.038	9.033	0.513	0.513	0.000	0.000	0.000	0.000
117	B	118	GLY	0	-0.010	-0.014	10.679	0.271	0.271	0.000	0.000	0.000	0.000
118	B	119	THR	0	-0.046	-0.030	14.105	0.073	0.073	0.000	0.000	0.000	0.000
119	B	120	GLN	0	0.011	0.009	17.159	0.052	0.052	0.000	0.000	0.000	0.000
120	B	121	VAL	0	0.000	0.007	20.759	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	122	THR	0	-0.009	-0.016	23.501	0.015	0.015	0.000	0.000	0.000	0.000
122	B	123	VAL	0	0.010	0.031	26.975	0.003	0.003	0.000	0.000	0.000	0.000
123	B	124	SER	0	0.025	0.006	30.121	0.015	0.015	0.000	0.000	0.000	0.000
124	B	125	SER	0	0.005	0.006	33.530	0.001	0.001	0.000	0.000	0.000	0.000

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