FMO DATABASE

FMODB ID: R9Q78

Calculation Name: 1HSS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HSS

Chain ID: A

ChEMBL ID:

UniProt ID: P01085

Base Structure: X-ray

Registration Date: 2023-06-22

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-854226.33685
FMO2-HF: Nuclear repulsion	809033.764223
FMO2-HF: Total energy	-45192.572626
FMO2-MP2: Total energy	-45314.720211

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:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
-4.729	2.147	5.63	-3.618	-8.89	-0.023

Interaction energy analysis for fragmet #1(A:5: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 : 0.025

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	A	7	TYR	0	0.046	0.012	2.465	-7.624	-0.663	5.501	-4.251	-8.212	-0.023
4	A	8	PRO	0	0.022	0.002	3.028	1.116	1.031	0.129	0.633	-0.678	0.000
5	A	9	GLY	0	-0.023	-0.004	6.143	0.122	0.122	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.046	-0.023	6.262	-0.435	-0.435	0.000	0.000	0.000	0.000
7	A	11	ALA	0	-0.001	0.013	6.147	0.083	0.083	0.000	0.000	0.000	0.000
8	A	12	PHE	0	0.014	-0.006	5.581	0.468	0.468	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.004	0.010	9.746	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.025	0.008	9.343	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.010	-0.002	12.360	0.049	0.049	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.033	0.020	10.657	0.001	0.001	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.043	0.011	12.784	0.112	0.112	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.003	-0.006	15.551	0.075	0.075	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.017	0.006	18.717	0.046	0.046	0.000	0.000	0.000	0.000
16	A	20	CYS	0	-0.068	-0.020	17.568	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.931	0.964	14.675	0.433	0.433	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.074	-0.029	20.131	0.032	0.032	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.026	0.024	21.866	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.046	0.019	18.544	0.024	0.024	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.879	0.913	22.392	0.188	0.188	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.034	0.007	24.991	0.014	0.014	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.084	0.022	23.122	0.005	0.005	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.082	0.023	23.849	0.012	0.012	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.054	-0.043	25.933	0.013	0.013	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.005	0.015	29.263	0.006	0.006	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.046	-0.015	30.468	0.003	0.003	0.000	0.000	0.000	0.000
28	A	32	GLN	0	-0.001	-0.003	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.010	-0.001	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.004	-0.005	29.729	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.841	-0.932	29.322	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.048	-0.013	28.795	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.039	0.007	25.711	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.018	0.018	24.181	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.905	0.933	23.927	0.218	0.218	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.837	-0.911	23.636	-0.311	-0.311	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.037	-0.033	19.312	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	43	GLN	0	0.021	0.024	20.259	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.032	0.011	16.903	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.001	-0.014	14.552	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.002	-0.003	15.855	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.076	-0.036	16.663	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.026	0.011	10.682	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.053	0.020	8.182	0.184	0.184	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.852	-0.944	10.743	-0.563	-0.563	0.000	0.000	0.000	0.000
46	A	51	TRP	0	0.032	0.021	6.182	0.055	0.055	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.840	0.926	8.042	0.724	0.724	0.000	0.000	0.000	0.000
48	A	54	CYS	0	-0.010	0.023	9.630	0.052	0.052	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.075	0.039	6.418	0.124	0.124	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.013	0.010	7.267	0.078	0.078	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.004	-0.013	9.596	0.136	0.136	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.001	-0.001	8.415	0.042	0.042	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.007	0.003	7.692	0.072	0.072	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.043	0.003	9.610	0.081	0.081	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.014	0.003	13.255	0.061	0.061	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.769	-0.855	11.353	0.038	0.038	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.056	-0.042	12.634	0.012	0.012	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.061	-0.009	14.627	0.023	0.023	0.000	0.000	0.000	0.000
59	A	65	TYR	0	0.010	-0.005	16.571	0.030	0.030	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.835	0.904	12.195	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.914	-0.919	17.434	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	68	HIS	1	0.783	0.872	19.753	0.083	0.083	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.080	0.043	26.425	0.006	0.006	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.021	-0.021	21.402	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.014	-0.005	18.752	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.037	0.014	24.883	0.012	0.012	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.964	0.973	28.736	0.069	0.069	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.960	0.982	26.965	0.004	0.004	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.973	0.988	19.572	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.809	-0.919	22.138	0.019	0.019	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.052	0.021	22.732	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	88	VAL	0	-0.023	0.010	19.790	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	89	LYS	1	0.902	0.960	17.658	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.034	0.024	18.512	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.014	-0.012	20.970	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.010	-0.013	16.332	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.012	-0.002	16.017	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	94	SER	0	-0.006	-0.016	17.088	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.005	-0.002	18.037	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.016	-0.016	15.783	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.024	0.024	18.527	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.032	-0.013	21.375	0.006	0.006	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.903	0.961	22.843	0.165	0.165	0.000	0.000	0.000	0.000
84	A	101	LEU	0	0.013	0.023	17.402	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.021	0.028	17.267	0.010	0.010	0.000	0.000	0.000	0.000
86	A	103	ILE	0	-0.033	-0.028	12.449	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.043	0.020	9.489	0.067	0.067	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.027	-0.022	10.945	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	106	ASP	-1	-0.805	-0.896	8.858	0.475	0.475	0.000	0.000	0.000	0.000
90	A	107	ALA	0	-0.017	-0.019	8.133	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	108	SER	0	-0.020	0.002	9.466	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	109	GLY	0	-0.025	-0.010	11.879	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	110	ASP	-1	-0.890	-0.932	13.096	0.057	0.057	0.000	0.000	0.000	0.000
94	A	111	GLY	0	-0.010	0.001	14.442	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	112	ALA	0	-0.033	-0.027	16.303	0.043	0.043	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.002	-0.004	17.369	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.005	-0.012	17.391	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	116	LYS	1	0.858	0.905	11.817	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.798	-0.906	9.961	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.010	-0.017	11.929	0.022	0.022	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.029	-0.019	13.707	0.009	0.009	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.016	-0.005	15.644	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.037	-0.007	12.633	0.055	0.055	0.000	0.000	0.000	0.000
104	A	122	PRO	0	-0.124	-0.087	13.970	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.887	-0.948	13.324	0.389	0.389	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.020	0.003	9.970	0.132	0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)