FMO DATABASE

FMODB ID: Z674N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-851700.97104
FMO2-HF: Nuclear repulsion	806508.796321
FMO2-HF: Total energy	-45192.174719
FMO2-MP2: Total energy	-45314.310188

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.
-4.092	2.433	3.87	-3.181	-7.215	-0.016

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 : 0.026 / q_NPA : 0.020

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	0.055	0.018	2.758	-6.263	-0.186	3.812	-3.190	-6.699	-0.016
4	A	8	PRO	0	0.033	0.004	3.147	0.436	0.884	0.058	0.009	-0.516	0.000
5	A	9	GLY	0	-0.026	-0.001	6.359	0.146	0.146	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.047	-0.030	6.821	-0.462	-0.462	0.000	0.000	0.000	0.000
7	A	11	ALA	0	-0.005	0.009	6.471	0.065	0.065	0.000	0.000	0.000	0.000
8	A	12	PHE	0	0.002	-0.009	5.951	0.430	0.430	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.017	0.020	10.114	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.014	0.006	9.277	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.015	-0.009	12.444	0.049	0.049	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.030	0.025	10.845	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.038	0.014	12.950	0.107	0.107	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.018	-0.009	15.829	0.074	0.074	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.022	0.007	18.854	0.049	0.049	0.000	0.000	0.000	0.000
16	A	20	CYS	0	-0.074	-0.022	17.735	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.923	0.964	14.736	0.423	0.423	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.065	-0.033	20.351	0.031	0.031	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.036	0.029	21.929	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.042	0.020	18.487	0.023	0.023	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.879	0.911	22.353	0.183	0.183	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.019	0.005	24.997	0.016	0.016	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.070	0.018	23.306	0.005	0.005	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.101	-0.002	24.109	0.013	0.013	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.058	-0.038	26.142	0.012	0.012	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.003	0.014	29.321	0.005	0.005	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.036	-0.009	30.705	0.004	0.004	0.000	0.000	0.000	0.000
28	A	32	GLN	0	0.006	0.000	31.335	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.001	-0.009	27.577	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.002	-0.001	30.193	0.001	0.001	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.839	-0.931	29.847	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.044	-0.016	29.232	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.018	0.000	26.364	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.020	0.018	24.540	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.882	0.921	24.369	0.221	0.221	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.827	-0.904	24.096	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.032	-0.028	19.709	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	43	GLN	0	0.037	0.030	20.445	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.046	0.017	17.360	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.009	-0.017	14.684	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.020	-0.014	15.857	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.066	-0.033	16.875	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.025	0.015	10.937	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.044	0.015	8.387	0.166	0.166	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.869	-0.951	10.868	-0.645	-0.645	0.000	0.000	0.000	0.000
46	A	51	TRP	0	0.036	0.020	6.334	0.002	0.002	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.850	0.933	7.895	0.836	0.836	0.000	0.000	0.000	0.000
48	A	54	CYS	0	-0.013	0.004	9.595	0.052	0.052	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.053	0.034	6.656	0.162	0.162	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.003	-0.004	7.454	0.099	0.099	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.001	-0.013	9.721	0.140	0.140	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.018	0.017	8.330	0.039	0.039	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.003	0.005	7.769	0.082	0.082	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.030	0.004	9.609	0.086	0.086	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.019	0.006	13.256	0.061	0.061	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.770	-0.851	11.388	0.069	0.069	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.044	-0.038	12.574	0.018	0.018	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.065	-0.015	14.702	0.022	0.022	0.000	0.000	0.000	0.000
59	A	65	TYR	0	0.003	-0.007	16.752	0.030	0.030	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.853	0.916	12.949	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.931	-0.926	17.637	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	68	HIS	1	0.784	0.879	20.075	0.062	0.062	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.076	0.041	25.798	0.007	0.007	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.021	-0.013	21.324	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.009	-0.012	19.019	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.030	0.011	25.081	0.013	0.013	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.973	0.978	28.894	0.065	0.065	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.997	1.014	27.213	0.003	0.003	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.996	0.996	19.042	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.820	-0.932	22.437	0.016	0.016	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.053	0.024	23.057	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	88	VAL	0	-0.019	0.015	20.032	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	89	LYS	1	0.886	0.951	17.768	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.025	0.016	18.586	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.018	-0.029	21.079	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.005	-0.012	16.491	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.011	0.005	16.249	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	94	SER	0	0.001	0.001	17.329	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.003	0.005	18.104	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.039	0.008	15.472	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.033	0.020	18.399	0.000	0.000	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.061	-0.023	21.322	0.008	0.008	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.920	0.968	22.525	0.181	0.181	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.008	0.003	17.345	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.002	0.017	16.887	0.014	0.014	0.000	0.000	0.000	0.000
86	A	103	ILE	0	-0.025	-0.018	12.125	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.030	0.005	9.227	0.071	0.071	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.077	-0.052	10.140	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	106	ASP	-1	-0.840	-0.942	8.710	0.485	0.485	0.000	0.000	0.000	0.000
90	A	107	ALA	0	-0.006	-0.006	8.451	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	108	SER	0	-0.018	0.004	9.541	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	109	GLY	0	-0.009	-0.006	11.913	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	110	ASP	-1	-0.904	-0.939	12.842	0.034	0.034	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.014	0.021	13.940	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	112	ALA	0	-0.037	-0.027	15.953	0.057	0.057	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.006	-0.011	17.011	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.006	-0.003	17.067	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	116	LYS	1	0.927	0.963	12.101	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.796	-0.952	9.874	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.001	-0.011	11.833	0.025	0.025	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.033	-0.022	13.669	0.004	0.004	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.018	-0.009	15.220	0.002	0.002	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.061	-0.015	12.727	0.044	0.044	0.000	0.000	0.000	0.000
104	A	122	PRO	0	-0.129	-0.080	14.046	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.863	-0.943	13.470	0.439	0.439	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.033	0.036	10.249	0.179	0.179	0.000	0.000	0.000	0.000

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