FMO DATABASE

FMODB ID: Q89YY

Calculation Name: 3HLU-A-Xray312

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: 3HLU

Chain ID: A

ChEMBL ID:
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UniProt ID: A5Z863

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-451438.057518
FMO2-HF: Nuclear repulsion	421033.719866
FMO2-HF: Total energy	-30404.337653
FMO2-MP2: Total energy	-30488.362988

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
4.827	6.185	0.092	-0.516	-0.936	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

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	4	GLN	0	-0.008	-0.013	3.817	0.722	1.687	-0.004	-0.388	-0.574	-0.001
4	A	5	GLN	0	-0.038	-0.022	6.057	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.019	0.011	9.309	0.146	0.146	0.000	0.000	0.000	0.000
6	A	7	MET	0	0.025	0.021	11.211	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.022	-0.018	13.862	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.005	0.001	16.570	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.001	0.006	18.746	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.004	0.002	21.581	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.000	-0.046	24.893	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.065	0.033	27.157	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.887	0.951	28.883	0.095	0.095	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.937	0.984	26.617	0.097	0.097	0.000	0.000	0.000	0.000
15	A	16	LYS	1	1.018	1.007	27.148	0.080	0.080	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.015	0.005	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.008	0.005	22.926	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.010	-0.011	24.091	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.917	-0.950	24.825	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.860	0.928	24.785	0.145	0.145	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.067	-0.031	18.294	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.007	0.017	21.154	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.044	-0.032	23.649	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.865	-0.934	22.912	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.111	-0.056	17.453	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.912	-0.935	18.533	-0.214	-0.214	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.085	-0.042	15.484	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.027	0.015	19.363	0.027	0.027	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.047	-0.033	19.991	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.013	-0.012	22.171	0.021	0.021	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.010	0.010	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.004	0.007	24.515	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.029	0.013	27.213	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.020	-0.011	29.193	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.009	-0.001	30.075	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.018	0.013	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.014	-0.017	34.626	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.010	-0.002	37.311	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.989	0.974	38.113	0.037	0.037	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.026	0.015	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.069	-0.024	37.882	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.901	-0.942	35.498	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.050	-0.022	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.873	-0.957	29.515	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.030	-0.028	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.020	0.015	21.599	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.007	0.007	20.541	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.023	-0.013	17.495	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.024	0.020	14.632	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.035	0.021	11.787	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.968	0.987	7.366	0.638	0.638	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.945	0.972	3.122	2.119	2.512	0.096	-0.128	-0.362	0.001
53	A	54	ALA	0	0.043	0.029	7.189	0.362	0.362	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.026	-0.019	8.832	0.176	0.176	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.061	0.030	10.784	0.115	0.115	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.034	-0.009	10.345	0.119	0.119	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.948	0.976	12.672	0.576	0.576	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.075	0.038	15.283	0.050	0.050	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.975	0.984	14.575	0.342	0.342	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.024	-0.030	17.023	0.040	0.040	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.066	0.050	19.311	0.023	0.023	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.027	-0.018	19.692	0.019	0.019	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.885	0.944	18.183	0.241	0.241	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.924	-0.943	23.657	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.063	-0.030	25.643	0.012	0.012	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.812	-0.910	26.076	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.025	-0.018	25.459	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.908	-0.944	25.658	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.077	-0.022	23.926	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.041	-0.016	21.304	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.017	-0.015	15.235	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.023	-0.005	18.514	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.004	-0.014	11.817	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.003	-0.006	14.878	0.033	0.033	0.000	0.000	0.000	0.000
75	A	76	NME	0	-0.003	0.019	13.618	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )