FMO DATABASE

FMODB ID: 895NY

Calculation Name: 2P1A-A-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: 2P1A

Chain ID: A

ChEMBL ID:
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UniProt ID: Q739H9

Base Structure: X-ray

Registration Date: 2023-09-21

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1392036.135497
FMO2-HF: Nuclear repulsion	1332825.511751
FMO2-HF: Total energy	-59210.623746
FMO2-MP2: Total energy	-59380.832397

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-7.812	-3.649	1.16	-2.09	-3.232	0.01

Interaction energy analysis for fragmet #1(A:0:GLY)

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 : 0.022

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	2	PHE	0	0.021	0.018	3.411	-2.489	-0.545	0.087	-0.984	-1.047	0.005
4	A	3	VAL	0	0.048	0.026	2.438	-4.507	-2.945	1.066	-0.942	-1.685	0.005
5	A	4	GLN	0	0.004	-0.002	3.730	-0.165	0.251	0.005	-0.107	-0.314	0.000
6	A	5	SER	0	-0.040	-0.026	5.758	0.226	0.226	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.002	-0.001	7.166	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.032	0.013	6.815	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.005	0.008	9.618	0.004	0.004	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.021	-0.010	11.533	0.017	0.017	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.050	0.018	12.643	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.937	0.982	13.638	0.267	0.267	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.017	0.024	15.458	0.016	0.016	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.018	0.037	17.318	0.014	0.014	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.008	-0.003	17.741	0.009	0.009	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.862	-0.953	18.890	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.092	-0.063	21.212	0.013	0.013	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.007	-0.022	22.684	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.027	-0.011	22.298	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.038	0.023	25.649	0.008	0.008	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.067	-0.030	26.852	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.023	-0.018	27.601	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.860	-0.917	29.992	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.118	-0.048	31.222	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.002	-0.002	32.258	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.004	0.012	35.932	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.898	-0.978	36.237	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.025	-0.017	38.089	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.814	-0.914	38.970	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.005	-0.002	33.491	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.896	0.947	37.407	0.030	0.030	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.070	-0.017	39.635	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.040	0.053	38.834	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.003	-0.017	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.017	0.007	40.747	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.018	-0.007	44.532	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.026	0.004	39.286	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.898	0.959	40.067	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.946	0.964	34.712	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.098	0.057	36.825	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.073	0.011	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.029	-0.008	32.900	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.882	-0.935	32.738	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.063	-0.019	30.499	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.081	0.014	27.628	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.032	0.023	27.929	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	HIS	1	0.908	0.974	26.160	0.022	0.022	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.026	-0.017	22.795	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.065	-0.068	23.209	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.021	0.016	23.307	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.004	0.025	19.221	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	CYS	0	-0.025	-0.007	17.292	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.003	0.000	17.887	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.006	-0.003	20.323	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.754	-0.876	17.610	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.052	-0.019	14.363	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.029	-0.017	17.217	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.037	-0.011	20.115	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.046	-0.007	12.840	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.102	-0.059	16.357	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.004	0.001	18.867	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.013	-0.005	22.097	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.020	-0.022	24.397	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.874	-0.945	27.498	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.965	0.974	29.323	0.023	0.023	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.861	-0.901	25.887	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.037	0.017	23.620	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	HIS	0	-0.025	-0.002	27.684	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.058	-0.058	31.246	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.016	0.005	24.230	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	TYR	0	0.026	0.000	23.906	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.817	0.940	29.805	0.029	0.029	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.936	-0.992	32.929	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.021	-0.006	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.004	-0.002	29.597	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.049	-0.023	28.416	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.906	-0.956	31.456	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.016	-0.009	33.405	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.063	0.033	31.161	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.035	0.021	30.236	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	GLN	0	0.013	-0.004	28.485	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.004	0.047	27.841	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.039	-0.036	25.777	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.920	0.960	24.424	0.070	0.070	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.023	-0.033	23.892	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	85	MET	0	0.019	0.023	21.469	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.004	0.010	19.703	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.028	-0.017	18.957	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.035	0.020	18.809	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.035	0.006	11.807	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.928	-0.948	14.258	-0.322	-0.322	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.013	-0.001	14.415	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.028	0.033	12.148	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.010	-0.045	10.079	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.914	0.958	9.628	0.124	0.124	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.050	-0.016	11.146	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.022	-0.002	6.849	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.063	-0.031	5.010	-0.410	-0.410	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.093	-0.045	6.907	0.056	0.056	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.024	-0.007	6.869	0.162	0.162	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.049	0.026	6.154	-0.268	-0.268	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.033	-0.022	4.206	-0.462	-0.363	-0.001	-0.020	-0.078	0.000
103	A	102	GLU	-1	-0.903	-0.945	6.632	0.151	0.151	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.004	0.006	9.481	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.031	-0.025	3.682	-0.075	0.067	0.003	-0.037	-0.108	0.000
106	A	105	ALA	0	0.021	0.013	8.264	0.113	0.113	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.970	-0.968	10.830	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.018	0.006	13.770	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.910	0.945	15.507	0.033	0.033	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.026	-0.018	17.938	0.014	0.014	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.050	0.048	21.119	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	111	TYR	0	0.016	-0.009	22.276	0.007	0.007	0.000	0.000	0.000	0.000
113	A	112	TRP	0	0.006	-0.004	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.016	-0.006	25.707	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.024	0.003	21.000	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.008	-0.007	20.197	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.051	0.021	15.423	0.011	0.011	0.000	0.000	0.000	0.000
118	A	117	SER	0	0.075	0.035	11.997	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.916	0.961	10.421	0.143	0.143	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.015	-0.023	5.683	0.091	0.091	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.915	-0.965	8.990	0.219	0.219	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.013	0.022	12.249	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.029	0.001	7.336	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.034	-0.029	9.865	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.884	-0.949	12.596	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.056	0.028	13.772	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.070	-0.032	12.358	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.001	-0.004	15.483	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	HIS	0	-0.059	-0.039	18.315	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.019	-0.026	18.507	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	TYR	0	-0.030	-0.032	16.734	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	131	HIS	0	-0.003	0.015	21.170	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	HIS	0	-0.032	-0.021	23.727	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.936	0.967	22.322	0.025	0.025	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.010	0.009	25.245	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.052	-0.035	26.970	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.012	-0.006	27.442	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.005	0.003	28.394	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.023	0.006	30.387	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.040	-0.030	33.217	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.036	0.001	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.095	-0.028	34.680	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.972	-0.982	37.439	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)