FMO DATABASE

FMODB ID: VK2Q1

Calculation Name: 1FS1-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1FS1

Chain ID: B

ChEMBL ID:
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UniProt ID: P63208

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-919527.912669
FMO2-HF: Nuclear repulsion	873506.395471
FMO2-HF: Total energy	-46021.517198
FMO2-MP2: Total energy	-46154.939917

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:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-6.069	-2.378	3.31	-2.3	-4.7	-0.008

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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

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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	4	ILE	0	0.034	0.022	3.789	-0.860	1.179	-0.032	-0.922	-1.085	0.001
4	B	5	LYS	1	0.896	0.934	6.365	0.261	0.261	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.006	0.013	10.088	-0.019	-0.019	0.000	0.000	0.000	0.000
6	B	7	GLN	0	0.000	-0.007	12.703	0.083	0.083	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.015	-0.012	16.225	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	9	SER	0	0.004	-0.017	19.171	0.015	0.015	0.000	0.000	0.000	0.000
9	B	10	ASP	-1	-0.868	-0.933	22.481	-0.151	-0.151	0.000	0.000	0.000	0.000
10	B	11	GLY	0	-0.030	-0.008	21.012	0.021	0.021	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.955	-0.956	17.839	-0.106	-0.106	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.008	-0.015	13.161	-0.043	-0.043	0.000	0.000	0.000	0.000
13	B	14	PHE	0	-0.022	-0.016	12.769	0.056	0.056	0.000	0.000	0.000	0.000
14	B	15	GLU	-1	-0.801	-0.852	7.209	-0.430	-0.430	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.058	-0.041	7.957	0.227	0.227	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.802	-0.896	3.751	-5.463	-4.971	0.002	-0.230	-0.264	-0.001
17	B	18	VAL	0	0.059	0.003	2.196	0.080	0.852	3.341	-1.125	-2.988	-0.008
18	B	19	GLU	-1	-0.937	-0.969	4.538	-1.354	-0.966	-0.001	-0.023	-0.363	0.000
19	B	20	ILE	0	-0.059	-0.030	6.383	0.799	0.799	0.000	0.000	0.000	0.000
20	B	21	ALA	0	0.037	0.041	8.256	0.382	0.382	0.000	0.000	0.000	0.000
21	B	22	LYS	1	0.874	0.922	8.821	1.149	1.149	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.134	-0.088	11.046	0.278	0.278	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.032	-0.031	12.862	0.109	0.109	0.000	0.000	0.000	0.000
24	B	25	VAL	0	0.064	0.031	13.822	-0.087	-0.087	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.031	-0.025	15.834	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.030	0.000	10.680	0.008	0.008	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.898	0.963	11.371	0.698	0.698	0.000	0.000	0.000	0.000
28	B	29	THR	0	-0.001	0.003	12.441	0.017	0.017	0.000	0.000	0.000	0.000
29	B	30	MET	0	-0.069	-0.023	13.840	0.032	0.032	0.000	0.000	0.000	0.000
30	B	31	LEU	0	0.010	-0.004	6.882	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.976	-1.006	10.561	-0.800	-0.800	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.929	-0.965	12.204	-0.369	-0.369	0.000	0.000	0.000	0.000
33	B	34	LEU	0	-0.116	-0.044	14.423	0.068	0.068	0.000	0.000	0.000	0.000
34	B	35	GLY	0	0.023	0.019	12.152	0.061	0.061	0.000	0.000	0.000	0.000
35	B	36	MET	0	-0.128	-0.072	11.778	-0.043	-0.043	0.000	0.000	0.000	0.000
36	B	43	ASP	-1	-0.884	-0.921	9.722	-0.422	-0.422	0.000	0.000	0.000	0.000
37	B	44	PRO	0	-0.048	-0.027	10.702	-0.103	-0.103	0.000	0.000	0.000	0.000
38	B	45	VAL	0	0.067	0.014	10.701	0.046	0.046	0.000	0.000	0.000	0.000
39	B	46	PRO	0	-0.048	-0.028	13.444	0.013	0.013	0.000	0.000	0.000	0.000
40	B	47	LEU	0	0.006	0.009	14.867	-0.015	-0.015	0.000	0.000	0.000	0.000
41	B	48	PRO	0	-0.001	-0.016	18.578	0.026	0.026	0.000	0.000	0.000	0.000
42	B	49	ASN	0	-0.019	-0.011	21.909	0.030	0.030	0.000	0.000	0.000	0.000
43	B	50	VAL	0	-0.018	-0.005	18.793	0.006	0.006	0.000	0.000	0.000	0.000
44	B	51	ASN	0	0.039	0.052	21.299	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	52	ALA	0	0.049	0.012	19.837	-0.026	-0.026	0.000	0.000	0.000	0.000
46	B	53	ALA	0	-0.004	0.003	20.008	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	54	ILE	0	-0.014	-0.022	21.491	-0.010	-0.010	0.000	0.000	0.000	0.000
48	B	55	LEU	0	-0.003	0.008	15.399	-0.021	-0.021	0.000	0.000	0.000	0.000
49	B	56	LYS	1	1.018	1.013	16.467	0.051	0.051	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.825	0.915	16.810	0.137	0.137	0.000	0.000	0.000	0.000
51	B	58	VAL	0	0.036	0.013	15.766	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	59	ILE	0	0.044	0.032	11.488	-0.040	-0.040	0.000	0.000	0.000	0.000
53	B	60	GLN	0	0.038	0.033	13.416	-0.020	-0.020	0.000	0.000	0.000	0.000
54	B	61	TRP	0	-0.047	-0.037	15.618	0.012	0.012	0.000	0.000	0.000	0.000
55	B	62	CYS	0	0.017	0.001	12.374	0.011	0.011	0.000	0.000	0.000	0.000
56	B	63	THR	0	0.003	0.004	11.046	-0.047	-0.047	0.000	0.000	0.000	0.000
57	B	64	HIS	1	0.823	0.912	12.173	0.213	0.213	0.000	0.000	0.000	0.000
58	B	65	HIS	1	0.717	0.825	15.209	0.329	0.329	0.000	0.000	0.000	0.000
59	B	66	LYS	1	0.886	0.965	8.987	0.282	0.282	0.000	0.000	0.000	0.000
60	B	67	ASP	-1	-0.886	-0.921	12.261	-0.328	-0.328	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.914	-0.930	14.180	-0.266	-0.266	0.000	0.000	0.000	0.000
62	B	86	PRO	0	0.055	0.011	24.021	0.006	0.006	0.000	0.000	0.000	0.000
63	B	87	VAL	0	-0.007	-0.010	26.432	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	88	TRP	0	0.051	0.033	18.971	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.748	-0.880	22.076	-0.205	-0.205	0.000	0.000	0.000	0.000
66	B	90	GLN	0	-0.039	-0.018	24.310	0.007	0.007	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.987	-0.991	25.438	-0.054	-0.054	0.000	0.000	0.000	0.000
68	B	92	PHE	0	-0.037	-0.025	20.119	0.003	0.003	0.000	0.000	0.000	0.000
69	B	93	LEU	0	0.006	-0.012	24.199	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	94	LYS	1	0.885	0.985	26.688	0.069	0.069	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.055	-0.042	26.088	0.009	0.009	0.000	0.000	0.000	0.000
72	B	96	ASP	-1	-0.810	-0.878	29.465	-0.094	-0.094	0.000	0.000	0.000	0.000
73	B	97	GLN	0	0.039	0.015	30.428	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	98	GLY	0	0.009	0.005	31.887	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	99	THR	0	0.034	-0.020	26.029	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	100	LEU	0	-0.046	-0.024	26.804	-0.018	-0.018	0.000	0.000	0.000	0.000
77	B	101	PHE	0	-0.003	-0.010	27.923	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	102	GLU	-1	-0.829	-0.932	26.154	-0.159	-0.159	0.000	0.000	0.000	0.000
79	B	103	LEU	0	-0.026	-0.015	22.006	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	104	ILE	0	-0.028	0.006	23.745	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	105	LEU	0	-0.011	-0.007	25.592	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	106	ALA	0	0.015	0.001	21.040	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	107	ALA	0	-0.025	-0.010	20.658	-0.033	-0.033	0.000	0.000	0.000	0.000
84	B	108	ASN	0	-0.011	-0.007	21.541	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	109	TYR	0	-0.007	0.002	19.709	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	110	LEU	0	0.006	0.011	16.588	-0.015	-0.015	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.865	-0.896	17.693	-0.444	-0.444	0.000	0.000	0.000	0.000
88	B	112	ILE	0	0.029	0.022	16.185	-0.038	-0.038	0.000	0.000	0.000	0.000
89	B	113	LYS	1	0.931	0.940	18.845	0.295	0.295	0.000	0.000	0.000	0.000
90	B	114	GLY	0	0.010	0.000	20.256	0.030	0.030	0.000	0.000	0.000	0.000
91	B	115	LEU	0	0.026	0.024	19.085	0.032	0.032	0.000	0.000	0.000	0.000
92	B	116	LEU	0	0.068	0.032	21.489	0.034	0.034	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.865	-0.934	24.367	-0.202	-0.202	0.000	0.000	0.000	0.000
94	B	118	VAL	0	-0.062	-0.036	24.282	0.025	0.025	0.000	0.000	0.000	0.000
95	B	119	THR	0	0.021	0.012	24.385	0.023	0.023	0.000	0.000	0.000	0.000
96	B	120	CYS	0	0.009	0.004	27.077	0.018	0.018	0.000	0.000	0.000	0.000
97	B	121	LYS	1	0.922	0.962	28.080	0.181	0.181	0.000	0.000	0.000	0.000
98	B	122	THR	0	-0.022	-0.016	28.491	0.014	0.014	0.000	0.000	0.000	0.000
99	B	123	VAL	0	0.054	0.029	30.929	0.011	0.011	0.000	0.000	0.000	0.000
100	B	124	ALA	0	0.018	-0.003	33.301	0.009	0.009	0.000	0.000	0.000	0.000
101	B	125	ASN	0	-0.038	-0.032	33.528	0.010	0.010	0.000	0.000	0.000	0.000
102	B	126	MET	0	-0.058	-0.007	32.650	0.007	0.007	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.037	0.034	36.960	0.006	0.006	0.000	0.000	0.000	0.000
104	B	128	LYS	1	0.942	0.955	38.027	0.091	0.091	0.000	0.000	0.000	0.000
105	B	129	GLY	0	-0.026	-0.009	40.982	0.001	0.001	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.861	0.942	39.831	0.072	0.072	0.000	0.000	0.000	0.000
107	B	131	THR	0	-0.007	-0.014	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	132	PRO	0	0.013	-0.021	46.279	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	133	GLU	-1	-0.899	-0.951	46.563	-0.050	-0.050	0.000	0.000	0.000	0.000
110	B	134	GLU	-1	-0.823	-0.898	44.432	-0.052	-0.052	0.000	0.000	0.000	0.000
111	B	135	ILE	0	-0.019	0.009	41.276	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	136	ARG	1	0.946	0.973	42.040	0.053	0.053	0.000	0.000	0.000	0.000
113	B	137	LYS	1	0.970	0.986	43.429	0.046	0.046	0.000	0.000	0.000	0.000
114	B	138	THR	0	-0.014	-0.025	39.329	0.000	0.000	0.000	0.000	0.000	0.000
115	B	139	PHE	0	-0.029	-0.009	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	140	ASN	0	-0.124	-0.034	39.222	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)