FMO DATABASE

FMODB ID: YV1V2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-375013.401721
FMO2-HF: Nuclear repulsion	347313.214145
FMO2-HF: Total energy	-27700.187576
FMO2-MP2: Total energy	-27775.056511

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.
-102.679	-88.053	39.882	-21.2	-33.306	-0.209

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 : 0.831 / q_NPA : 0.916

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	-0.017	0.013	2.509	-15.631	-10.137	3.527	-3.127	-5.894	-0.011
4	A	4	LEU	0	-0.043	-0.015	4.739	2.931	2.969	-0.001	-0.015	-0.022	0.000
5	A	5	SER	0	-0.010	-0.046	8.327	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.866	-0.956	10.877	-16.120	-16.120	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.068	-0.038	12.230	-1.673	-1.673	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.015	0.009	14.491	1.041	1.041	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.002	-0.023	17.546	-0.487	-0.487	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.004	0.017	13.929	-0.372	-0.372	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.024	0.021	17.314	0.519	0.519	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.832	-0.902	11.343	-25.694	-25.694	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.013	0.011	12.628	0.698	0.698	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.011	-0.007	7.445	-1.851	-1.851	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.830	-0.882	6.430	-26.100	-26.100	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.014	-0.019	3.449	-5.616	-5.275	0.007	-0.100	-0.248	0.000
17	A	17	CYS	0	-0.091	-0.031	2.314	-3.047	-0.840	2.954	-1.627	-3.534	-0.001
18	A	18	PRO	0	0.059	0.020	3.789	-0.387	-0.031	0.001	-0.148	-0.208	-0.001
19	A	19	GLU	-1	-0.847	-0.917	4.879	-26.048	-25.965	-0.001	-0.002	-0.080	0.000
20	A	20	GLY	0	-0.020	-0.007	6.246	1.442	1.442	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.106	-0.058	4.893	1.233	1.233	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.007	-0.004	2.380	-9.134	-6.773	2.978	-1.991	-3.348	-0.015
23	A	23	TYR	0	-0.019	-0.014	2.020	-24.086	-24.553	6.639	-2.133	-4.040	-0.051
24	A	25	PHE	0	-0.015	-0.017	5.124	2.334	2.380	-0.001	-0.005	-0.040	0.000
25	A	26	LYS	1	0.862	0.919	8.808	20.041	20.041	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.782	0.887	11.818	17.934	17.934	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.018	0.014	15.252	0.368	0.368	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.040	0.027	18.539	0.125	0.125	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.887	0.952	22.186	12.503	12.503	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.006	0.009	24.027	0.114	0.114	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.018	-0.002	25.022	0.379	0.379	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.048	0.016	25.083	-0.317	-0.317	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.920	0.965	26.839	9.187	9.187	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.003	-0.004	25.253	0.092	0.092	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.004	0.009	22.031	0.180	0.180	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.045	0.024	18.079	-0.467	-0.467	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.013	-0.025	15.064	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.024	-0.018	13.499	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.854	0.951	9.852	19.976	19.976	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.115	0.061	8.169	1.577	1.577	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.016	-0.018	5.273	4.288	4.288	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.062	0.035	5.727	-4.192	-4.192	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.042	-0.028	8.111	0.243	0.243	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.032	-0.032	8.841	-1.826	-1.826	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.041	0.026	9.950	1.788	1.788	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.912	0.951	13.149	19.075	19.075	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.016	0.013	16.728	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.757	-0.864	18.568	-15.151	-15.151	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.020	-0.007	21.716	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.014	-0.007	24.890	-0.272	-0.272	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.019	-0.016	18.617	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.033	0.032	17.641	0.391	0.391	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.012	-0.028	13.132	-0.200	-0.200	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.840	-0.897	11.209	-20.809	-20.809	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.088	-0.022	4.827	5.777	5.777	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.071	0.028	3.151	-2.795	-1.948	0.084	-0.243	-0.687	0.001
57	A	60	ARG	1	0.948	0.958	2.690	30.461	32.980	2.030	-1.437	-3.111	-0.006
58	A	61	ASP	-1	-0.741	-0.864	1.851	-123.634	-122.892	21.618	-10.721	-11.639	-0.124
59	A	62	LYS	1	0.800	0.878	3.272	38.047	38.106	0.047	0.349	-0.455	-0.001
60	A	64	ASN	0	0.014	0.012	6.605	1.267	1.267	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.960	0.994	8.441	29.742	29.742	0.000	0.000	0.000	0.000

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