FMO DATABASE

FMODB ID: 6NZ1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-852404.9042
FMO2-HF: Nuclear repulsion	807213.439601
FMO2-HF: Total energy	-45191.464599
FMO2-MP2: Total energy	-45313.655549

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.
-3.524	2.828	2.182	-2.803	-5.73	-0.012

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 : 0.038 / q_NPA : 0.016

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	0.048	0.016	2.865	-6.047	-0.166	2.137	-2.743	-5.274	-0.012
4	A	8	PRO	0	0.035	0.003	3.102	0.447	0.918	0.045	-0.060	-0.456	0.000
5	A	9	GLY	0	-0.024	0.001	6.234	0.176	0.176	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.046	-0.031	6.745	-0.611	-0.611	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.002	0.011	6.511	0.089	0.089	0.000	0.000	0.000	0.000
8	A	12	PHE	0	-0.012	-0.011	6.316	0.467	0.467	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.016	0.019	10.067	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.035	0.014	9.390	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.002	-0.017	12.477	0.056	0.056	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.031	0.029	11.207	0.013	0.013	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.039	0.023	13.300	0.106	0.106	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.022	-0.005	16.216	0.069	0.069	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.024	0.002	19.222	0.046	0.046	0.000	0.000	0.000	0.000
16	A	20	CYS	0	-0.066	-0.013	17.932	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.905	0.934	14.834	0.523	0.523	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.078	-0.042	20.456	0.030	0.030	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.055	0.038	21.665	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.027	0.014	18.398	0.023	0.023	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.885	0.920	22.287	0.242	0.242	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.025	0.004	24.898	0.016	0.016	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.079	0.022	23.386	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.094	0.001	23.835	0.017	0.017	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.038	-0.038	25.886	0.011	0.011	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.003	0.011	29.106	0.007	0.007	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.042	-0.007	30.559	0.006	0.006	0.000	0.000	0.000	0.000
28	A	32	GLN	0	0.008	0.002	31.271	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.004	-0.011	27.853	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.000	0.000	30.309	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.832	-0.929	30.078	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.044	-0.015	29.558	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.033	0.006	25.880	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.011	0.015	24.682	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.882	0.914	24.689	0.204	0.204	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.835	-0.902	24.456	-0.295	-0.295	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.036	-0.028	20.101	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	43	GLN	0	0.034	0.022	20.476	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.049	0.015	17.807	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.002	-0.009	14.712	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.024	-0.009	15.845	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.055	-0.025	16.695	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.020	0.019	10.821	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	49	SER	0	0.033	0.013	8.450	0.213	0.213	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.859	-0.947	10.863	-0.330	-0.330	0.000	0.000	0.000	0.000
46	A	51	TRP	0	0.037	0.025	6.463	0.059	0.059	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.857	0.935	7.882	0.523	0.523	0.000	0.000	0.000	0.000
48	A	54	CYS	0	0.022	0.020	9.725	0.042	0.042	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.056	0.034	6.794	0.068	0.068	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.001	-0.005	7.500	0.018	0.018	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.005	-0.015	10.005	0.112	0.112	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.011	0.014	8.023	0.053	0.053	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.010	0.012	7.897	0.096	0.096	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.021	0.009	9.554	0.117	0.117	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.013	0.002	13.192	0.078	0.078	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.841	-0.918	11.048	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.013	-0.026	12.498	0.047	0.047	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.090	-0.018	14.578	0.044	0.044	0.000	0.000	0.000	0.000
59	A	65	TYR	0	-0.001	-0.012	16.387	0.052	0.052	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.875	0.942	13.415	0.217	0.217	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.945	-0.928	17.295	-0.205	-0.205	0.000	0.000	0.000	0.000
62	A	68	HIS	1	0.840	0.909	19.832	0.171	0.171	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.073	0.038	25.431	0.007	0.007	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.025	-0.015	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	80	PHE	0	-0.002	-0.019	18.996	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.027	0.013	24.801	0.016	0.016	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.974	0.978	28.626	0.097	0.097	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.996	1.013	26.768	0.035	0.035	0.000	0.000	0.000	0.000
69	A	85	ARG	1	1.011	1.004	18.270	0.014	0.014	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.855	-0.950	21.882	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.067	0.036	22.512	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	88	VAL	0	-0.023	0.015	19.579	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	89	LYS	1	0.887	0.949	17.282	0.038	0.038	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.039	0.015	18.148	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.029	-0.031	20.729	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.001	-0.009	16.260	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.011	0.005	15.985	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	94	SER	0	-0.001	0.000	17.053	0.004	0.004	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.001	0.007	18.107	0.002	0.002	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.040	0.016	16.055	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.037	0.017	18.506	0.011	0.011	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.060	-0.019	21.318	0.010	0.010	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.911	0.963	22.490	0.138	0.138	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.011	-0.009	17.316	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.000	0.009	16.911	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	103	ILE	0	-0.036	-0.028	12.187	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	104	VAL	0	0.031	0.007	9.228	0.055	0.055	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.083	-0.058	10.142	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	106	ASP	-1	-0.871	-0.933	8.719	0.778	0.778	0.000	0.000	0.000	0.000
90	A	107	ALA	0	-0.016	-0.014	8.502	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	108	SER	0	-0.025	-0.012	9.563	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	109	GLY	0	-0.015	-0.009	11.942	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	110	ASP	-1	-0.915	-0.940	13.075	0.208	0.208	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.014	0.021	13.949	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	112	ALA	0	-0.046	-0.030	15.936	0.024	0.024	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.005	-0.007	17.009	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.005	-0.004	17.079	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	116	LYS	1	1.003	0.985	12.672	-0.413	-0.413	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.851	-0.939	9.268	-0.187	-0.187	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.018	-0.001	11.484	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.038	-0.026	13.161	0.004	0.004	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.017	-0.006	14.563	0.010	0.010	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.068	-0.006	11.859	0.054	0.054	0.000	0.000	0.000	0.000
104	A	122	PRO	0	-0.126	-0.092	13.282	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.855	-0.930	12.598	0.200	0.200	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.026	0.008	9.403	0.030	0.030	0.000	0.000	0.000	0.000

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