FMO DATABASE

FMODB ID: JQL29

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	OptAll
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	-1394347.386979
FMO2-HF: Nuclear repulsion	1335135.701516
FMO2-HF: Total energy	-59211.685462
FMO2-MP2: Total energy	-59381.876374

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.
-3.239	-0.0090000000000016	0.984	-1.554	-2.66	0

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 : 0.060 / q_NPA : 0.021

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	0.027	0.018	3.740	-2.039	-0.430	0.015	-0.766	-0.858	0.003
4	A	3	VAL	0	0.043	0.030	2.210	-1.432	-0.578	0.959	-0.542	-1.272	-0.003
5	A	4	GLN	0	0.012	-0.001	3.847	0.336	0.759	0.002	-0.167	-0.257	0.000
6	A	5	SER	0	-0.024	-0.020	5.979	0.630	0.630	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.002	0.006	7.493	0.180	0.180	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.037	0.018	7.125	0.126	0.126	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.006	0.014	9.945	0.106	0.106	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.011	0.014	11.901	0.086	0.086	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.043	0.015	12.930	0.051	0.051	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.823	0.907	14.014	0.346	0.346	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.003	0.010	15.806	0.043	0.043	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.024	0.041	17.688	0.033	0.033	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.032	0.022	18.119	0.026	0.026	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.766	-0.879	19.132	-0.232	-0.232	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.058	-0.041	21.415	0.025	0.025	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.029	-0.018	22.895	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.048	-0.023	22.180	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.006	0.005	24.479	0.017	0.017	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.050	-0.021	27.216	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.003	-0.006	28.116	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.883	-0.926	29.704	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.120	-0.053	31.527	0.009	0.009	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.010	-0.003	33.461	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.029	-0.026	36.335	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.804	-0.910	36.414	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.011	-0.009	38.737	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.764	-0.872	39.444	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.014	0.010	34.005	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.790	0.897	37.728	0.063	0.063	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.065	-0.016	39.890	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.030	0.048	39.091	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.012	-0.018	37.906	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.010	-0.008	40.747	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.040	-0.014	44.194	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.057	0.030	39.234	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.865	0.920	40.649	0.033	0.033	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.947	0.970	34.604	0.041	0.041	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.085	0.061	37.584	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.056	0.001	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.020	-0.005	33.311	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.896	-0.942	33.062	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.067	-0.015	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.094	0.024	28.346	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.034	0.019	28.304	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	46	HIS	1	0.896	0.964	25.838	0.083	0.083	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.016	-0.014	23.376	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.076	-0.059	23.711	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.032	0.022	23.825	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.027	0.014	19.552	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	51	CYS	0	-0.043	-0.024	17.206	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.060	-0.018	18.055	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.017	0.002	20.734	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.750	-0.878	18.385	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.018	-0.004	14.769	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.001	-0.001	17.583	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.008	-0.007	20.155	0.010	0.010	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.060	-0.018	12.839	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.115	-0.066	16.423	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.003	0.009	18.995	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.052	-0.034	22.223	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.037	-0.034	24.553	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.876	-0.942	27.886	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.962	0.973	29.684	0.049	0.049	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.816	-0.862	26.040	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.052	0.025	24.061	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	HIS	0	-0.029	-0.008	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.061	-0.059	31.512	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.005	-0.007	24.678	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	TYR	0	0.032	-0.002	24.088	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.796	0.913	30.219	0.062	0.062	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.908	-0.949	32.833	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.012	-0.002	29.242	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.014	-0.012	30.081	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.042	-0.019	28.628	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.884	-0.942	31.804	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.045	-0.032	33.862	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.052	0.019	31.613	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.036	0.018	30.445	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	80	GLN	0	0.010	0.005	29.466	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.019	0.047	28.002	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.029	-0.036	25.918	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.884	0.948	24.474	0.094	0.094	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.003	-0.011	23.718	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	85	MET	0	0.037	0.031	21.795	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.012	0.005	19.857	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.017	-0.025	18.977	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.036	0.019	19.121	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.003	-0.021	12.101	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.836	-0.893	14.415	-0.379	-0.379	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.025	0.020	14.373	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.036	0.036	12.423	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.017	-0.020	10.384	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.756	0.849	9.597	0.182	0.182	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.036	-0.007	11.185	0.009	0.009	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.033	0.011	6.959	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.065	-0.035	4.921	-0.362	-0.362	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.082	-0.040	6.919	0.132	0.132	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.045	-0.029	6.814	0.195	0.195	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.030	-0.009	5.566	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.023	-0.020	4.359	-0.622	-0.489	-0.001	-0.012	-0.120	0.000
103	A	102	GLU	-1	-0.863	-0.924	6.460	0.191	0.191	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.011	0.026	9.099	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.003	0.002	3.493	-0.248	-0.037	0.009	-0.067	-0.153	0.000
106	A	105	ALA	0	0.014	0.005	7.924	0.080	0.080	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.890	-0.939	10.642	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.004	0.027	13.420	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.799	0.884	16.028	0.069	0.069	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.017	-0.013	17.761	0.007	0.007	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.050	0.045	20.949	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	TYR	0	0.005	-0.009	22.504	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	TRP	0	0.008	-0.001	22.471	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.016	-0.008	25.792	0.006	0.006	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.023	0.000	21.299	0.007	0.007	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.010	-0.007	19.893	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.023	0.023	15.351	0.015	0.015	0.000	0.000	0.000	0.000
118	A	117	SER	0	0.047	0.014	11.592	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.899	0.949	10.104	0.227	0.227	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.026	-0.027	6.053	0.023	0.023	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.850	-0.923	8.667	0.038	0.038	0.000	0.000	0.000	0.000
122	A	121	TRP	0	-0.006	-0.012	12.046	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.040	-0.004	7.824	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.041	-0.029	9.955	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.918	-0.955	12.813	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.051	0.026	13.943	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.058	-0.032	12.717	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.010	0.010	15.825	0.017	0.017	0.000	0.000	0.000	0.000
129	A	128	HIS	0	-0.022	-0.031	18.543	0.022	0.022	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.003	-0.006	18.768	0.008	0.008	0.000	0.000	0.000	0.000
131	A	130	TYR	0	-0.047	-0.050	17.259	0.017	0.017	0.000	0.000	0.000	0.000
132	A	131	HIS	0	-0.018	0.004	21.392	0.012	0.012	0.000	0.000	0.000	0.000
133	A	132	HIS	0	-0.049	-0.035	23.913	0.009	0.009	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.903	0.941	22.500	0.123	0.123	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.008	0.011	25.545	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.038	-0.029	27.254	0.011	0.011	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.008	0.001	27.476	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.017	-0.003	28.651	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.002	-0.009	30.611	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.005	-0.012	33.290	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.033	-0.008	31.119	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.060	-0.008	35.010	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.946	-0.984	37.751	-0.036	-0.036	0.000	0.000	0.000	0.000

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