FMO DATABASE

FMODB ID: NN92Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1392175.218066
FMO2-HF: Nuclear repulsion	1332963.843582
FMO2-HF: Total energy	-59211.374484
FMO2-MP2: Total energy	-59381.615922

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.
-6.586	-2.664	1.65	-2.135	-3.436	0.008

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 : 0.040 / q_NPA : 0.019

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	0.016	0.012	3.408	-2.539	-0.629	0.084	-0.945	-1.049	0.005
4	A	3	VAL	0	0.047	0.026	2.343	-3.898	-2.535	1.561	-1.052	-1.871	0.003
5	A	4	GLN	0	0.007	0.000	3.620	0.157	0.580	0.005	-0.099	-0.330	0.000
6	A	5	SER	0	-0.039	-0.023	5.693	0.412	0.412	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.004	-0.001	7.001	0.033	0.033	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.037	0.018	6.874	0.044	0.044	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.009	0.013	9.501	0.044	0.044	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.002	0.006	11.380	0.048	0.048	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.044	0.018	12.510	0.025	0.025	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.831	0.913	13.524	0.290	0.290	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.016	0.022	15.349	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.029	0.042	17.187	0.022	0.022	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.025	0.013	17.744	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.802	-0.901	18.757	-0.200	-0.200	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.046	-0.038	21.104	0.018	0.018	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.000	-0.030	22.406	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.036	-0.017	22.046	0.007	0.007	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.024	0.025	25.321	0.012	0.012	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.054	-0.020	26.812	0.006	0.006	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.014	-0.016	27.579	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.865	-0.918	29.821	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.129	-0.060	31.338	0.007	0.007	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.014	-0.004	32.586	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.014	-0.017	35.836	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.839	-0.945	36.291	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.026	-0.020	38.010	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.767	-0.876	38.782	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.011	-0.002	33.451	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.818	0.909	37.311	0.045	0.045	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.066	-0.019	39.549	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.040	0.057	38.678	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.004	-0.015	37.716	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.011	0.003	40.633	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.025	-0.010	44.420	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.012	-0.003	39.383	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.893	0.946	40.201	0.015	0.015	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.956	0.975	34.392	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.102	0.060	36.728	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.072	0.014	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.018	-0.002	32.807	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.882	-0.938	32.662	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.060	-0.010	30.483	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.079	0.015	27.786	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.028	0.019	27.854	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	HIS	1	0.911	0.975	25.639	0.044	0.044	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.022	-0.017	23.070	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.067	-0.062	23.139	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.023	0.017	23.261	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.025	0.013	19.135	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	CYS	0	-0.027	-0.006	16.776	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.027	-0.010	17.872	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.004	-0.001	20.330	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.752	-0.883	17.797	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.044	-0.014	14.400	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.027	-0.016	17.232	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.018	-0.005	20.059	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.051	-0.016	12.955	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.099	-0.055	16.354	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.001	0.005	18.932	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.022	-0.010	22.159	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.028	-0.025	24.445	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.866	-0.942	27.523	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.966	0.972	29.339	0.031	0.031	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.846	-0.888	25.574	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.059	0.029	23.698	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	HIS	0	-0.029	-0.006	27.690	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.061	-0.066	31.244	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.017	0.004	24.347	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	TYR	0	0.033	0.003	23.759	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.788	0.912	29.785	0.040	0.040	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.902	-0.955	32.916	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.030	-0.012	28.962	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.002	-0.003	29.581	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.049	-0.025	28.285	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.899	-0.951	31.420	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.021	-0.017	33.359	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.044	0.028	31.121	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.041	0.025	30.173	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	80	GLN	0	0.025	0.000	29.096	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.015	0.045	27.784	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.029	-0.037	25.709	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.881	0.944	24.371	0.082	0.082	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.008	-0.013	23.865	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	85	MET	0	0.038	0.035	21.396	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.016	0.004	19.655	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.025	-0.018	18.939	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.044	0.026	18.811	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.016	-0.009	11.795	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.839	-0.902	14.238	-0.354	-0.354	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.020	0.013	14.420	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.028	0.035	11.837	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.001	-0.026	10.067	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.801	0.880	9.637	0.157	0.157	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.051	-0.012	11.148	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.019	-0.005	6.906	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.064	-0.031	4.914	-0.410	-0.410	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.083	-0.040	6.910	0.080	0.080	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.050	-0.020	7.033	0.182	0.182	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.039	0.001	6.012	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.028	-0.022	4.326	-0.508	-0.405	-0.001	-0.011	-0.090	0.000
103	A	102	GLU	-1	-0.886	-0.936	6.604	0.214	0.214	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.003	0.026	9.409	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.010	-0.015	3.959	-0.092	0.031	0.001	-0.028	-0.096	0.000
106	A	105	ALA	0	0.022	0.010	8.324	0.093	0.093	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.890	-0.920	10.801	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.012	0.019	13.705	0.004	0.004	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.823	0.888	15.817	0.013	0.013	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.022	-0.007	17.992	0.012	0.012	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.055	0.056	21.096	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	111	TYR	0	0.011	-0.011	22.295	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	TRP	0	0.000	-0.007	22.030	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.018	-0.007	25.706	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.023	0.002	21.182	0.006	0.006	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.008	-0.024	20.208	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.034	0.021	15.477	0.012	0.012	0.000	0.000	0.000	0.000
118	A	117	SER	0	0.073	0.035	12.001	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.908	0.958	10.395	0.139	0.139	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.019	-0.027	5.719	0.084	0.084	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.904	-0.957	8.977	0.171	0.171	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.005	0.013	12.201	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.024	0.001	7.254	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.036	-0.028	9.618	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.909	-0.960	12.498	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.044	0.026	13.595	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.067	-0.032	12.232	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.006	-0.001	15.371	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	HIS	0	-0.039	-0.033	18.199	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.017	-0.023	18.368	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	TYR	0	-0.042	-0.045	16.782	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	HIS	0	-0.017	0.006	21.041	0.008	0.008	0.000	0.000	0.000	0.000
133	A	132	HIS	0	-0.038	-0.031	23.618	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.916	0.950	22.025	0.067	0.067	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.003	0.007	25.113	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.048	-0.028	26.835	0.006	0.006	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.010	-0.009	27.300	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.003	0.006	28.262	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.005	0.000	30.249	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.016	-0.020	33.077	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.020	0.011	30.709	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.093	-0.028	34.557	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.967	-0.990	37.298	-0.020	-0.020	0.000	0.000	0.000	0.000

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