FMO DATABASE

FMODB ID: N1QZQ

Calculation Name: 1ZS4-D-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: 1ZS4

Chain ID: D

ChEMBL ID:
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UniProt ID: P03042

Base Structure: X-ray

Registration Date: 2023-06-20

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-391647.817038
FMO2-HF: Nuclear repulsion	362812.112529
FMO2-HF: Total energy	-28835.70451
FMO2-MP2: Total energy	-28919.347307

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(D:7:ARG)

Summations of interaction energy for fragment #1(D:7:ARG)

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.
3.938	6.859	-0.018	-0.956	-1.948	0.005

Interaction energy analysis for fragmet #1(D:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.013 / q_NPA : 1.009

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	D	9	GLU	-1	-0.772	-0.896	3.525	-42.119	-39.880	-0.019	-0.887	-1.334	0.005
4	D	10	ALA	0	0.042	0.024	5.406	1.007	1.007	0.000	0.000	0.000	0.000
5	D	11	LEU	0	0.007	0.000	4.730	0.454	0.654	-0.001	-0.008	-0.191	0.000
6	D	12	ARG	1	0.898	0.966	3.725	36.934	37.416	0.002	-0.061	-0.423	0.000
7	D	13	ILE	0	0.010	0.004	5.494	2.405	2.405	0.000	0.000	0.000	0.000
8	D	14	GLU	-1	-0.878	-0.952	9.128	-23.901	-23.901	0.000	0.000	0.000	0.000
9	D	15	SER	0	-0.038	-0.011	6.299	3.570	3.570	0.000	0.000	0.000	0.000
10	D	16	ALA	0	0.013	0.001	8.668	2.451	2.451	0.000	0.000	0.000	0.000
11	D	17	LEU	0	-0.004	0.006	9.974	2.590	2.590	0.000	0.000	0.000	0.000
12	D	18	LEU	0	0.010	-0.012	11.840	2.184	2.184	0.000	0.000	0.000	0.000
13	D	19	ASN	0	0.014	0.010	9.120	2.570	2.570	0.000	0.000	0.000	0.000
14	D	20	LYS	1	0.960	0.978	13.294	19.110	19.110	0.000	0.000	0.000	0.000
15	D	21	ILE	0	-0.017	-0.012	15.652	1.368	1.368	0.000	0.000	0.000	0.000
16	D	22	ALA	0	-0.049	-0.021	16.151	1.091	1.091	0.000	0.000	0.000	0.000
17	D	23	MET	0	-0.058	-0.031	16.461	0.492	0.492	0.000	0.000	0.000	0.000
18	D	24	LEU	0	-0.039	0.008	19.058	0.838	0.838	0.000	0.000	0.000	0.000
19	D	25	GLY	0	0.051	0.027	21.247	0.796	0.796	0.000	0.000	0.000	0.000
20	D	26	THR	0	-0.052	-0.046	23.127	-0.134	-0.134	0.000	0.000	0.000	0.000
21	D	27	GLU	-1	-0.903	-0.957	24.900	-9.982	-9.982	0.000	0.000	0.000	0.000
22	D	28	LYS	1	1.056	1.029	25.582	11.186	11.186	0.000	0.000	0.000	0.000
23	D	29	THR	0	0.002	0.002	21.871	-0.309	-0.309	0.000	0.000	0.000	0.000
24	D	30	ALA	0	-0.046	-0.032	24.597	-0.036	-0.036	0.000	0.000	0.000	0.000
25	D	31	GLU	-1	-0.938	-0.965	27.400	-10.132	-10.132	0.000	0.000	0.000	0.000
26	D	32	ALA	0	-0.026	-0.005	25.376	0.158	0.158	0.000	0.000	0.000	0.000
27	D	33	VAL	0	-0.057	-0.039	24.138	0.019	0.019	0.000	0.000	0.000	0.000
28	D	34	GLY	0	0.026	0.037	27.409	0.176	0.176	0.000	0.000	0.000	0.000
29	D	35	VAL	0	-0.067	-0.025	27.401	0.209	0.209	0.000	0.000	0.000	0.000
30	D	36	ASP	-1	-0.795	-0.894	29.967	-9.597	-9.597	0.000	0.000	0.000	0.000
31	D	37	LYS	1	0.963	0.961	28.805	10.063	10.063	0.000	0.000	0.000	0.000
32	D	38	SER	0	-0.098	-0.054	28.532	-0.398	-0.398	0.000	0.000	0.000	0.000
33	D	39	GLN	0	0.033	0.015	28.623	-0.451	-0.451	0.000	0.000	0.000	0.000
34	D	40	ILE	0	0.031	0.027	23.641	-0.497	-0.497	0.000	0.000	0.000	0.000
35	D	41	SER	0	-0.018	-0.011	22.405	-0.861	-0.861	0.000	0.000	0.000	0.000
36	D	42	ARG	1	0.929	0.947	21.987	10.800	10.800	0.000	0.000	0.000	0.000
37	D	43	TRP	0	0.072	0.042	21.478	-0.651	-0.651	0.000	0.000	0.000	0.000
38	D	44	LYS	1	0.944	0.971	18.938	14.961	14.961	0.000	0.000	0.000	0.000
39	D	45	ARG	1	0.872	0.940	18.348	13.056	13.056	0.000	0.000	0.000	0.000
40	D	46	ASP	-1	-0.862	-0.935	18.493	-14.409	-14.409	0.000	0.000	0.000	0.000
41	D	47	TRP	0	-0.014	-0.022	19.588	-0.492	-0.492	0.000	0.000	0.000	0.000
42	D	48	ILE	0	0.007	0.024	14.700	-0.163	-0.163	0.000	0.000	0.000	0.000
43	D	49	PRO	0	0.064	0.052	13.973	-0.894	-0.894	0.000	0.000	0.000	0.000
44	D	50	LYS	1	0.878	0.947	14.375	13.768	13.768	0.000	0.000	0.000	0.000
45	D	51	PHE	0	0.035	-0.003	16.440	-0.033	-0.033	0.000	0.000	0.000	0.000
46	D	52	SER	0	0.009	0.002	11.424	-0.486	-0.486	0.000	0.000	0.000	0.000
47	D	53	MET	0	-0.031	-0.010	10.814	-1.678	-1.678	0.000	0.000	0.000	0.000
48	D	54	LEU	0	0.005	0.004	13.101	-0.015	-0.015	0.000	0.000	0.000	0.000
49	D	55	LEU	0	0.001	-0.010	13.303	0.227	0.227	0.000	0.000	0.000	0.000
50	D	56	ALA	0	-0.016	-0.012	9.360	-0.239	-0.239	0.000	0.000	0.000	0.000
51	D	57	VAL	0	-0.037	-0.013	10.949	0.130	0.130	0.000	0.000	0.000	0.000
52	D	58	LEU	0	-0.071	-0.031	13.199	0.776	0.776	0.000	0.000	0.000	0.000
53	D	59	GLU	-1	-0.907	-0.948	10.993	-18.225	-18.225	0.000	0.000	0.000	0.000
54	D	60	TRP	0	-0.009	-0.015	12.366	0.713	0.713	0.000	0.000	0.000	0.000
55	D	61	GLY	0	-0.028	-0.018	11.936	-1.753	-1.753	0.000	0.000	0.000	0.000
56	D	62	VAL	0	0.014	0.015	9.295	-0.452	-0.452	0.000	0.000	0.000	0.000
57	D	63	VAL	0	0.080	0.038	11.787	0.519	0.519	0.000	0.000	0.000	0.000
58	D	64	ASP	-1	-0.933	-0.967	15.314	-15.856	-15.856	0.000	0.000	0.000	0.000
59	D	65	ASP	-1	-0.924	-0.955	10.696	-22.664	-22.664	0.000	0.000	0.000	0.000
60	D	66	ASP	-1	-0.903	-0.963	13.183	-17.560	-17.560	0.000	0.000	0.000	0.000
61	D	67	MET	0	-0.043	-0.027	15.037	1.130	1.130	0.000	0.000	0.000	0.000
62	D	68	ALA	0	0.001	0.015	15.736	0.696	0.696	0.000	0.000	0.000	0.000
63	D	69	ARG	1	0.833	0.908	11.326	19.869	19.869	0.000	0.000	0.000	0.000
64	D	70	LEU	0	0.043	0.017	17.118	0.659	0.659	0.000	0.000	0.000	0.000
65	D	71	ALA	0	-0.005	0.005	20.281	0.634	0.634	0.000	0.000	0.000	0.000
66	D	72	ARG	1	0.927	0.961	14.882	17.459	17.459	0.000	0.000	0.000	0.000
67	D	73	GLN	0	-0.019	-0.010	19.393	0.531	0.531	0.000	0.000	0.000	0.000
68	D	74	VAL	0	0.039	0.012	22.778	0.475	0.475	0.000	0.000	0.000	0.000
69	D	75	ALA	0	-0.005	0.002	24.959	0.441	0.441	0.000	0.000	0.000	0.000
70	D	76	ALA	0	-0.019	-0.003	25.115	0.366	0.366	0.000	0.000	0.000	0.000
71	D	77	ILE	0	-0.063	-0.018	26.992	0.337	0.337	0.000	0.000	0.000	0.000
72	D	78	LEU	0	-0.034	-0.028	29.341	0.337	0.337	0.000	0.000	0.000	0.000
73	D	79	THR	0	-0.076	-0.022	29.315	0.370	0.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:7:ARG)