FMO DATABASE

FMODB ID: KGG63

Calculation Name: 2NPS-C-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: 2NPS

Chain ID: C

ChEMBL ID:
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UniProt ID: G3V7P1

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-367053.395691
FMO2-HF: Nuclear repulsion	334242.678612
FMO2-HF: Total energy	-32810.717079
FMO2-MP2: Total energy	-32905.333425

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(C:112:GLY)

Summations of interaction energy for fragment #1(C:112: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.
3.241	5.334	0.027	-0.975	-1.144	0.002

Interaction energy analysis for fragmet #1(C:112:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.018

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	C	114	MET	0	-0.001	0.013	3.128	0.419	2.328	0.028	-0.952	-0.984	0.002
4	C	115	ARG	1	1.014	0.986	4.776	1.831	2.015	-0.001	-0.023	-0.160	0.000
5	C	116	ALA	0	-0.017	-0.010	6.139	0.346	0.346	0.000	0.000	0.000	0.000
6	C	117	HIS	0	0.084	0.043	7.762	0.285	0.285	0.000	0.000	0.000	0.000
7	C	118	LEU	0	-0.030	-0.014	8.826	0.108	0.108	0.000	0.000	0.000	0.000
8	C	119	LEU	0	-0.022	-0.004	9.537	0.065	0.065	0.000	0.000	0.000	0.000
9	C	120	ASP	-1	-0.800	-0.884	12.046	-0.103	-0.103	0.000	0.000	0.000	0.000
10	C	121	ASN	0	0.006	-0.023	13.630	0.089	0.089	0.000	0.000	0.000	0.000
11	C	122	THR	0	0.003	-0.001	14.938	0.035	0.035	0.000	0.000	0.000	0.000
12	C	123	GLU	-1	-0.815	-0.881	16.564	-0.127	-0.127	0.000	0.000	0.000	0.000
13	C	124	ARG	1	0.808	0.885	15.663	0.181	0.181	0.000	0.000	0.000	0.000
14	C	125	LEU	0	-0.011	-0.004	19.294	0.024	0.024	0.000	0.000	0.000	0.000
15	C	126	GLU	-1	-0.809	-0.884	20.643	-0.172	-0.172	0.000	0.000	0.000	0.000
16	C	127	ARG	1	0.823	0.899	20.361	0.139	0.139	0.000	0.000	0.000	0.000
17	C	128	SER	0	-0.032	-0.020	24.236	0.016	0.016	0.000	0.000	0.000	0.000
18	C	129	SER	0	0.018	0.008	25.802	0.009	0.009	0.000	0.000	0.000	0.000
19	C	130	ARG	1	0.846	0.906	24.329	0.139	0.139	0.000	0.000	0.000	0.000
20	C	131	ARG	1	0.918	0.959	26.798	0.068	0.068	0.000	0.000	0.000	0.000
21	C	132	LEU	0	-0.018	-0.002	29.398	0.007	0.007	0.000	0.000	0.000	0.000
22	C	133	GLU	-1	-0.920	-0.943	31.459	-0.083	-0.083	0.000	0.000	0.000	0.000
23	C	134	ALA	0	0.019	0.005	33.070	0.004	0.004	0.000	0.000	0.000	0.000
24	C	135	GLY	0	-0.025	-0.018	34.343	0.004	0.004	0.000	0.000	0.000	0.000
25	C	136	TYR	0	-0.013	0.005	36.199	0.003	0.003	0.000	0.000	0.000	0.000
26	C	137	GLN	0	-0.033	-0.027	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	138	ILE	0	0.024	0.007	37.389	0.003	0.003	0.000	0.000	0.000	0.000
28	C	139	ALA	0	-0.018	0.016	40.534	0.003	0.003	0.000	0.000	0.000	0.000
29	C	140	VAL	0	0.094	0.032	42.191	0.002	0.002	0.000	0.000	0.000	0.000
30	C	141	GLU	-1	-0.906	-0.938	42.394	-0.037	-0.037	0.000	0.000	0.000	0.000
31	C	142	THR	0	-0.078	-0.063	44.256	0.003	0.003	0.000	0.000	0.000	0.000
32	C	143	GLU	-1	-0.949	-0.975	45.226	-0.032	-0.032	0.000	0.000	0.000	0.000
33	C	144	GLN	0	-0.036	-0.021	47.635	0.001	0.001	0.000	0.000	0.000	0.000
34	C	145	ILE	0	-0.027	-0.006	48.014	0.001	0.001	0.000	0.000	0.000	0.000
35	C	146	GLY	0	-0.002	-0.004	50.776	0.001	0.001	0.000	0.000	0.000	0.000
36	C	147	GLN	0	0.012	0.004	52.539	0.002	0.002	0.000	0.000	0.000	0.000
37	C	148	GLU	-1	-0.836	-0.904	54.296	-0.017	-0.017	0.000	0.000	0.000	0.000
38	C	149	MET	0	0.019	0.008	52.825	0.002	0.002	0.000	0.000	0.000	0.000
39	C	150	LEU	0	-0.025	-0.004	56.073	0.001	0.001	0.000	0.000	0.000	0.000
40	C	151	GLU	-1	-0.950	-0.952	58.818	-0.019	-0.019	0.000	0.000	0.000	0.000
41	C	152	ASN	0	-0.078	-0.057	59.739	0.002	0.002	0.000	0.000	0.000	0.000
42	C	153	LEU	0	0.014	-0.010	59.497	0.001	0.001	0.000	0.000	0.000	0.000
43	C	154	SER	0	-0.080	-0.040	62.797	0.001	0.001	0.000	0.000	0.000	0.000
44	C	155	HIS	0	0.046	0.024	64.724	0.001	0.001	0.000	0.000	0.000	0.000
45	C	156	ASP	-1	-0.826	-0.903	65.305	-0.012	-0.012	0.000	0.000	0.000	0.000
46	C	157	ARG	1	0.898	0.945	66.932	0.013	0.013	0.000	0.000	0.000	0.000
47	C	158	GLU	-1	-0.880	-0.928	68.751	-0.012	-0.012	0.000	0.000	0.000	0.000
48	C	159	ARG	1	0.892	0.928	67.527	0.012	0.012	0.000	0.000	0.000	0.000
49	C	160	ILE	0	0.000	0.002	68.999	0.001	0.001	0.000	0.000	0.000	0.000
50	C	161	GLN	0	-0.006	0.001	72.807	0.001	0.001	0.000	0.000	0.000	0.000
51	C	162	ARG	1	0.933	0.957	72.432	0.012	0.012	0.000	0.000	0.000	0.000
52	C	163	ALA	0	-0.010	0.009	75.948	0.000	0.000	0.000	0.000	0.000	0.000
53	C	164	ARG	1	0.929	0.945	75.224	0.009	0.009	0.000	0.000	0.000	0.000
54	C	165	GLU	-1	-0.994	-0.984	78.756	-0.009	-0.009	0.000	0.000	0.000	0.000
55	C	166	ARG	1	0.905	0.934	80.519	0.008	0.008	0.000	0.000	0.000	0.000
56	C	167	LEU	0	0.001	0.004	80.396	0.000	0.000	0.000	0.000	0.000	0.000
57	C	168	ARG	1	0.953	0.971	79.327	0.008	0.008	0.000	0.000	0.000	0.000
58	C	169	GLU	-1	-0.840	-0.894	84.741	-0.008	-0.008	0.000	0.000	0.000	0.000
59	C	170	THR	0	-0.045	-0.026	85.387	0.000	0.000	0.000	0.000	0.000	0.000
60	C	171	ASP	-1	-0.851	-0.928	86.220	-0.006	-0.006	0.000	0.000	0.000	0.000
61	C	172	ALA	0	-0.032	-0.011	89.084	0.000	0.000	0.000	0.000	0.000	0.000
62	C	173	ASN	0	-0.073	-0.059	90.323	0.000	0.000	0.000	0.000	0.000	0.000
63	C	174	LEU	0	0.051	0.042	89.362	0.000	0.000	0.000	0.000	0.000	0.000
64	C	175	GLY	0	0.009	0.007	93.181	0.000	0.000	0.000	0.000	0.000	0.000
65	C	176	LYS	1	0.924	0.961	95.135	0.006	0.006	0.000	0.000	0.000	0.000
66	C	177	SER	0	0.004	-0.013	95.481	0.000	0.000	0.000	0.000	0.000	0.000
67	C	178	SER	0	0.053	0.037	96.906	0.000	0.000	0.000	0.000	0.000	0.000
68	C	179	ARG	1	0.918	0.969	98.791	0.005	0.005	0.000	0.000	0.000	0.000
69	C	180	ILE	0	-0.025	-0.021	100.020	0.000	0.000	0.000	0.000	0.000	0.000
70	C	181	LEU	0	0.057	0.022	99.308	0.000	0.000	0.000	0.000	0.000	0.000
71	C	182	THR	0	-0.020	-0.003	102.402	0.000	0.000	0.000	0.000	0.000	0.000
72	C	183	GLY	0	-0.036	-0.026	104.814	0.000	0.000	0.000	0.000	0.000	0.000
73	C	184	MET	0	-0.048	-0.031	105.354	0.000	0.000	0.000	0.000	0.000	0.000
74	C	185	LEU	0	0.041	0.009	104.399	0.000	0.000	0.000	0.000	0.000	0.000
75	C	186	ARG	1	0.917	0.972	108.326	0.004	0.004	0.000	0.000	0.000	0.000
76	C	187	ARG	1	0.954	0.965	109.011	0.004	0.004	0.000	0.000	0.000	0.000
77	C	188	ILE	0	0.041	0.044	109.013	0.000	0.000	0.000	0.000	0.000	0.000
78	C	189	ILE	0	-0.073	-0.019	112.032	0.000	0.000	0.000	0.000	0.000	0.000
79	C	190	GLN	0	-0.027	-0.011	115.450	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:112:GLY)