FMO DATABASE

FMODB ID: YZM62

Calculation Name: 4H5S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H5S

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BY67

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770999.672456
FMO2-HF: Nuclear repulsion	731149.583638
FMO2-HF: Total energy	-39850.088817
FMO2-MP2: Total energy	-39967.30968

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.
-25.729	-20.507	14.936	-8.626	-11.535	-0.064

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 : -0.066 / q_NPA : -0.041

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	LEU	0	-0.002	0.017	2.450	-1.514	1.905	0.754	-1.710	-2.464	0.003
4	B	4	PHE	0	-0.001	-0.004	1.788	-18.272	-20.422	12.095	-4.420	-5.526	-0.050
5	B	5	THR	0	0.001	-0.021	3.868	2.347	2.514	0.000	-0.053	-0.115	0.000
6	B	6	LYS	1	0.942	0.968	6.763	1.354	1.354	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.827	-0.878	9.565	-1.195	-1.195	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.028	-0.015	11.870	0.019	0.019	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.029	-0.006	15.324	0.095	0.095	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.020	-0.011	18.749	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.009	0.026	21.632	0.031	0.031	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.841	-0.917	25.317	-0.297	-0.297	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.010	-0.008	26.718	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.967	-0.981	25.533	-0.395	-0.395	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.054	-0.039	22.300	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.011	0.025	18.442	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.023	-0.023	16.236	0.017	0.017	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.008	0.008	12.340	-0.094	-0.094	0.000	0.000	0.000	0.000
19	B	19	SER	0	-0.010	-0.036	11.604	0.188	0.188	0.000	0.000	0.000	0.000
20	B	20	CYS	0	-0.026	0.036	6.543	-0.090	-0.090	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.008	-0.006	7.352	0.776	0.776	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.053	0.019	6.588	-1.484	-1.484	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.080	-0.042	6.558	0.799	0.799	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.930	0.942	7.400	0.475	0.475	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.014	-0.008	10.039	0.199	0.199	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.815	-0.878	10.902	-0.325	-0.325	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.844	-0.911	12.772	-0.632	-0.632	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.009	0.000	10.653	0.134	0.134	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.053	-0.031	12.798	-0.154	-0.154	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.029	0.023	9.854	-0.138	-0.138	0.000	0.000	0.000	0.000
31	B	31	GLN	0	0.003	0.002	11.449	0.281	0.281	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.006	0.011	11.288	-0.302	-0.302	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.025	-0.010	12.722	0.209	0.209	0.000	0.000	0.000	0.000
34	B	34	ASN	0	0.050	0.014	14.131	-0.104	-0.104	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.074	0.033	15.547	0.017	0.017	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.075	-0.028	16.588	0.092	0.092	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.785	0.852	11.016	0.280	0.280	0.000	0.000	0.000	0.000
38	B	38	GLN	0	0.022	0.028	16.729	0.015	0.015	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.000	-0.013	17.056	-0.044	-0.044	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.057	-0.017	16.355	0.068	0.068	0.000	0.000	0.000	0.000
41	B	41	TYR	0	0.023	-0.010	16.623	0.069	0.069	0.000	0.000	0.000	0.000
42	B	42	PHE	0	0.010	-0.003	16.027	-0.112	-0.112	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.843	0.918	16.081	0.778	0.778	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.885	-0.941	17.477	-0.619	-0.619	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.001	0.000	20.301	0.058	0.058	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.880	0.950	20.564	0.435	0.435	0.000	0.000	0.000	0.000
47	B	47	PRO	0	-0.066	-0.017	20.874	0.051	0.051	0.000	0.000	0.000	0.000
48	B	48	LEU	0	0.017	0.015	21.092	0.048	0.048	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.923	0.946	23.970	0.264	0.264	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.758	-0.863	24.371	-0.382	-0.382	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.047	-0.039	25.053	-0.031	-0.031	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.766	0.857	24.044	0.408	0.408	0.000	0.000	0.000	0.000
53	B	53	PHE	0	0.028	0.020	18.775	-0.045	-0.045	0.000	0.000	0.000	0.000
54	B	54	GLN	0	-0.051	-0.028	21.836	0.043	0.043	0.000	0.000	0.000	0.000
55	B	55	LEU	0	-0.003	0.012	18.276	-0.071	-0.071	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.021	-0.010	18.834	0.052	0.052	0.000	0.000	0.000	0.000
57	B	57	ASN	0	-0.050	-0.053	16.821	0.127	0.127	0.000	0.000	0.000	0.000
58	B	58	PHE	0	0.014	0.006	15.102	-0.101	-0.101	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.008	0.011	15.911	0.079	0.079	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.030	-0.011	15.390	-0.090	-0.090	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.027	-0.006	11.895	-0.112	-0.112	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.796	-0.858	11.342	-1.846	-1.846	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.006	0.023	12.012	0.265	0.265	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.827	0.907	12.833	1.125	1.125	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.011	-0.003	15.247	0.151	0.151	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.028	0.018	17.364	-0.058	-0.058	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.015	-0.010	20.070	0.025	0.025	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.001	-0.011	21.655	0.021	0.021	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.006	-0.011	25.241	0.017	0.017	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.024	0.004	21.896	0.010	0.010	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.041	0.014	24.670	0.042	0.042	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.062	0.009	23.495	-0.030	-0.030	0.000	0.000	0.000	0.000
73	B	73	SER	0	-0.089	-0.042	23.514	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.784	-0.850	20.972	-0.431	-0.431	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.850	-0.904	19.055	-0.442	-0.442	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.018	0.010	16.649	0.045	0.045	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.877	0.946	11.275	0.104	0.104	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.006	-0.018	11.956	0.091	0.091	0.000	0.000	0.000	0.000
79	B	79	PHE	0	-0.035	-0.030	9.372	-0.290	-0.290	0.000	0.000	0.000	0.000
80	B	81	GLN	0	0.016	-0.003	7.504	-0.112	-0.112	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.006	-0.001	5.871	-0.190	-0.190	0.000	0.000	0.000	0.000
82	B	83	TYR	0	-0.076	-0.060	8.228	0.365	0.365	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.021	0.008	6.759	-0.091	-0.091	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.957	-0.953	9.267	0.482	0.482	0.000	0.000	0.000	0.000
85	B	86	PRO	0	0.011	-0.009	7.773	0.146	0.146	0.000	0.000	0.000	0.000
86	B	87	PRO	0	0.020	0.019	7.700	0.029	0.029	0.000	0.000	0.000	0.000
87	B	88	GLN	0	-0.015	-0.014	2.629	-5.441	-2.938	1.492	-1.784	-2.211	-0.019
88	B	89	GLU	-1	-0.779	-0.863	4.998	-0.930	-0.930	0.000	0.000	0.000	0.000
89	B	90	SER	0	0.000	0.004	2.730	-2.531	-1.289	0.595	-0.638	-1.199	0.002
90	B	91	TYR	0	-0.048	-0.025	4.341	0.375	0.416	0.000	-0.021	-0.020	0.000
91	B	92	THR	0	-0.029	-0.021	7.002	-0.164	-0.164	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.026	-0.039	9.495	0.295	0.295	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.045	-0.015	12.638	-0.040	-0.040	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.006	-0.008	15.851	0.104	0.104	0.000	0.000	0.000	0.000
95	B	96	VAL	0	-0.026	-0.031	18.658	-0.035	-0.035	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.039	-0.014	22.149	0.040	0.040	0.000	0.000	0.000	0.000
97	B	98	VAL	0	0.013	-0.005	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	99	PRO	0	0.029	0.023	28.600	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.025	-0.010	30.460	0.020	0.020	0.000	0.000	0.000	0.000

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