FMO DATABASE

FMODB ID: VQNQ1

Calculation Name: 4ZQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZQY

Chain ID: A

ChEMBL ID:

UniProt ID: C0HJT5

Base Structure: X-ray

Registration Date: 2023-09-22

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-374457.003884
FMO2-HF: Nuclear repulsion	346756.619112
FMO2-HF: Total energy	-27700.384773
FMO2-MP2: Total energy	-27775.257687

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-108.464	-104.57	51.388	-22.916	-32.364	-0.22

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.896

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	A	3	CYS	0	-0.025	-0.011	2.435	-16.294	-11.424	3.429	-2.888	-5.411	-0.017
4	A	4	LEU	0	-0.047	-0.016	4.768	3.308	3.346	-0.001	-0.012	-0.026	0.000
5	A	5	SER	0	0.042	-0.012	8.441	0.266	0.266	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.855	-0.951	10.980	-16.236	-16.236	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.026	-0.024	12.173	-1.717	-1.717	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.031	0.027	14.356	0.880	0.880	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.003	-0.024	17.695	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.017	0.002	14.303	-0.414	-0.414	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.018	0.013	17.310	0.626	0.626	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.831	-0.888	11.392	-25.713	-25.713	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.010	0.003	12.750	0.992	0.992	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.033	-0.023	7.584	-1.501	-1.501	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.783	-0.861	6.133	-27.045	-27.045	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.013	-0.016	3.694	-5.466	-5.138	0.003	-0.099	-0.232	0.000
17	A	17	CYS	0	-0.088	-0.034	2.439	-2.044	-1.013	3.597	-1.333	-3.296	-0.003
18	A	18	PRO	0	0.066	0.027	4.324	0.440	0.601	-0.001	-0.032	-0.127	0.000
19	A	19	GLU	-1	-0.846	-0.918	5.265	-25.680	-25.680	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.009	-0.001	6.774	1.041	1.041	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.109	-0.060	4.998	0.219	0.219	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.010	-0.005	2.469	-11.343	-8.465	1.316	-1.406	-2.787	-0.010
23	A	23	TYR	0	-0.032	-0.012	1.885	-27.907	-29.679	9.506	-3.445	-4.288	-0.055
24	A	25	PHE	0	-0.016	-0.011	5.182	2.416	2.446	-0.001	-0.002	-0.027	0.000
25	A	26	LYS	1	0.863	0.932	8.948	20.384	20.384	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.771	0.881	12.138	17.678	17.678	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.038	0.014	15.543	0.398	0.398	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.013	0.020	18.839	0.129	0.129	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.891	0.935	22.535	12.475	12.475	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.007	0.007	23.958	0.150	0.150	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.029	-0.008	25.315	0.433	0.433	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.029	0.008	25.275	-0.322	-0.322	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.948	0.968	27.028	9.144	9.144	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.013	0.007	25.484	0.087	0.087	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.007	0.006	21.985	0.094	0.094	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.042	0.030	18.612	-0.418	-0.418	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.024	-0.033	15.373	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.008	0.007	14.017	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.807	0.909	10.245	19.920	19.920	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.091	0.056	8.098	1.640	1.640	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.024	-0.019	5.243	4.657	4.657	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.049	0.030	5.770	-4.224	-4.224	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.041	-0.026	8.241	0.378	0.378	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.035	-0.037	8.967	-1.769	-1.769	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.042	0.029	9.971	1.958	1.958	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.918	0.957	13.193	19.371	19.371	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.020	0.017	16.853	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.740	-0.860	19.091	-15.065	-15.065	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.003	-0.010	22.170	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	52	GLN	0	0.015	-0.001	24.777	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.041	-0.007	18.777	0.034	0.034	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.013	0.019	17.982	0.173	0.173	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.009	-0.031	13.845	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.807	-0.874	10.938	-21.606	-21.606	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.075	-0.014	5.169	6.190	6.190	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.074	0.035	3.234	-2.755	-1.995	0.060	-0.213	-0.607	0.001
57	A	60	ARG	1	0.946	0.962	2.301	25.123	26.646	4.352	-2.019	-3.856	-0.014
58	A	61	ASP	-1	-0.732	-0.844	1.778	-119.751	-125.941	29.082	-11.609	-11.282	-0.122
59	A	62	LYS	1	0.789	0.877	3.415	37.897	38.134	0.046	0.142	-0.425	0.000
60	A	64	ASN	0	-0.005	-0.001	6.714	1.110	1.110	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.933	0.972	8.487	30.262	30.262	0.000	0.000	0.000	0.000

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