FMO DATABASE

FMODB ID: V5681

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	OptAll
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	-771449.52789
FMO2-HF: Nuclear repulsion	731599.39822
FMO2-HF: Total energy	-39850.12967
FMO2-MP2: Total energy	-39967.378451

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.
-26.112	-20.212	13.685	-8.144	-11.443	-0.058

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 : -0.017 / q_NPA : -0.006

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	-0.009	0.018	3.089	-1.544	1.952	0.193	-1.655	-2.034	0.004
4	B	4	PHE	0	-0.009	-0.006	1.801	-19.221	-20.409	12.354	-4.491	-6.676	-0.048
5	B	5	THR	0	-0.004	-0.024	3.878	2.245	2.396	0.000	-0.044	-0.108	0.000
6	B	6	LYS	1	0.933	0.963	6.774	1.266	1.266	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.826	-0.868	9.434	-0.916	-0.916	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.032	-0.017	11.854	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.036	-0.017	15.372	0.111	0.111	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.025	-0.002	18.934	-0.035	-0.035	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.010	0.018	21.963	0.038	0.038	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.847	-0.926	25.638	-0.255	-0.255	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.017	-0.012	27.232	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.944	-0.973	25.785	-0.375	-0.375	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.050	-0.033	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.023	0.032	18.713	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.035	-0.043	16.179	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.011	0.021	12.410	-0.054	-0.054	0.000	0.000	0.000	0.000
19	B	19	SER	0	-0.013	-0.036	11.645	0.198	0.198	0.000	0.000	0.000	0.000
20	B	20	CYS	0	-0.010	0.042	6.752	0.029	0.029	0.000	0.000	0.000	0.000
21	B	21	GLN	0	0.014	0.007	7.434	0.627	0.627	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.025	0.007	6.607	-1.496	-1.496	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.041	-0.024	5.829	1.558	1.558	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.924	0.945	7.229	1.562	1.562	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.013	0.001	9.112	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.802	-0.881	10.492	-1.364	-1.364	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.818	-0.877	12.274	-1.010	-1.010	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.018	0.005	10.414	0.257	0.257	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.070	-0.038	12.565	-0.126	-0.126	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.036	0.031	9.751	-0.114	-0.114	0.000	0.000	0.000	0.000
31	B	31	GLN	0	-0.009	-0.008	11.212	0.400	0.400	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.017	0.010	11.102	-0.365	-0.365	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.039	-0.002	12.804	0.219	0.219	0.000	0.000	0.000	0.000
34	B	34	ASN	0	0.053	0.018	14.246	-0.087	-0.087	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.063	0.027	15.971	0.014	0.014	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.070	-0.027	16.969	0.094	0.094	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.796	0.854	11.200	0.243	0.243	0.000	0.000	0.000	0.000
38	B	38	GLN	0	0.034	0.029	16.876	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.003	-0.017	16.949	-0.026	-0.026	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.046	-0.015	16.125	0.075	0.075	0.000	0.000	0.000	0.000
41	B	41	TYR	0	0.010	-0.016	16.477	0.074	0.074	0.000	0.000	0.000	0.000
42	B	42	PHE	0	-0.014	-0.017	15.886	-0.120	-0.120	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.818	0.890	15.796	1.203	1.203	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.874	-0.936	17.082	-0.814	-0.814	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.014	0.008	19.982	0.076	0.076	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.882	0.939	20.165	0.487	0.487	0.000	0.000	0.000	0.000
47	B	47	PRO	0	-0.040	0.002	20.933	0.061	0.061	0.000	0.000	0.000	0.000
48	B	48	LEU	0	0.029	0.013	21.018	0.060	0.060	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.870	0.922	23.950	0.328	0.328	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.760	-0.853	24.547	-0.382	-0.382	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.034	-0.038	25.289	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.755	0.850	24.353	0.390	0.390	0.000	0.000	0.000	0.000
53	B	53	PHE	0	0.030	0.027	18.897	-0.040	-0.040	0.000	0.000	0.000	0.000
54	B	54	GLN	0	-0.028	-0.019	21.710	0.031	0.031	0.000	0.000	0.000	0.000
55	B	55	LEU	0	-0.019	0.007	18.016	-0.067	-0.067	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.023	-0.010	18.728	0.057	0.057	0.000	0.000	0.000	0.000
57	B	57	ASN	0	-0.047	-0.052	16.576	0.127	0.127	0.000	0.000	0.000	0.000
58	B	58	PHE	0	0.020	0.004	14.707	-0.094	-0.094	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.001	0.010	15.661	0.083	0.083	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.053	-0.001	15.046	-0.121	-0.121	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.066	-0.029	11.586	-0.116	-0.116	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.791	-0.854	11.161	-2.033	-2.033	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.006	0.020	11.780	0.288	0.288	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.827	0.903	12.577	1.263	1.263	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.003	-0.002	15.126	0.144	0.144	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.025	0.020	17.265	-0.051	-0.051	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.003	-0.007	20.049	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	THR	0	-0.001	-0.013	21.730	0.034	0.034	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.017	-0.017	25.385	0.020	0.020	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.012	0.010	22.285	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.021	0.001	24.779	0.044	0.044	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.064	0.012	23.879	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	73	SER	0	-0.095	-0.052	24.005	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.780	-0.832	21.320	-0.406	-0.406	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.847	-0.907	19.333	-0.334	-0.334	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.008	-0.002	17.042	0.047	0.047	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.844	0.928	11.553	-0.145	-0.145	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.016	-0.025	12.284	0.067	0.067	0.000	0.000	0.000	0.000
79	B	79	PHE	0	-0.026	-0.026	9.557	-0.232	-0.232	0.000	0.000	0.000	0.000
80	B	81	GLN	0	0.023	-0.010	7.488	-0.157	-0.157	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.010	0.000	6.116	-0.244	-0.244	0.000	0.000	0.000	0.000
82	B	83	TYR	0	-0.079	-0.053	8.168	0.310	0.310	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.008	-0.004	6.862	-0.207	-0.207	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.948	-0.958	9.393	0.339	0.339	0.000	0.000	0.000	0.000
85	B	86	PRO	0	0.021	0.001	7.608	0.058	0.058	0.000	0.000	0.000	0.000
86	B	87	PRO	0	-0.005	0.020	7.732	-0.215	-0.215	0.000	0.000	0.000	0.000
87	B	88	GLN	0	-0.003	-0.016	2.743	-5.233	-2.859	0.892	-1.500	-1.766	-0.015
88	B	89	GLU	-1	-0.777	-0.859	5.238	-0.887	-0.887	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.002	0.000	2.817	-2.069	-1.014	0.247	-0.444	-0.858	0.001
90	B	91	TYR	0	-0.021	-0.007	4.579	0.370	0.382	-0.001	-0.010	-0.001	0.000
91	B	92	THR	0	-0.039	-0.029	6.936	-0.279	-0.279	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.019	-0.044	9.693	0.225	0.225	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.024	-0.002	12.989	-0.028	-0.028	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.003	-0.002	16.031	0.106	0.106	0.000	0.000	0.000	0.000
95	B	96	VAL	0	-0.026	-0.029	18.813	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.019	-0.004	22.467	0.046	0.046	0.000	0.000	0.000	0.000
97	B	98	VAL	0	0.029	0.001	25.181	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	99	PRO	0	0.018	0.022	28.855	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.042	-0.014	30.723	0.023	0.023	0.000	0.000	0.000	0.000

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