FMO DATABASE

FMODB ID: 5JYNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-374965.150691
FMO2-HF: Nuclear repulsion	347265.361348
FMO2-HF: Total energy	-27699.789343
FMO2-MP2: Total energy	-27774.642253

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.
-49.69	-70.983	68.087	-18.138	-28.657	-0.142

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 : 0.857 / q_NPA : 0.942

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	-0.010	0.019	3.286	-9.516	-5.588	0.813	-1.419	-3.322	-0.003
4	A	4	LEU	0	-0.038	-0.014	4.693	2.888	2.918	-0.001	-0.010	-0.020	0.000
5	A	5	SER	0	-0.018	-0.020	8.431	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.950	-0.988	10.971	-15.573	-15.573	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.033	-0.029	12.992	-1.179	-1.179	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	0.013	14.917	0.938	0.938	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	-0.025	18.259	-0.415	-0.415	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.006	0.015	14.499	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.011	0.010	17.961	0.252	0.252	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.887	-0.958	11.882	-22.977	-22.977	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.016	0.015	12.546	0.684	0.684	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	-0.013	7.856	-1.739	-1.739	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.848	-0.921	6.646	-26.136	-26.136	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	-0.016	3.374	-4.845	-4.544	0.006	-0.075	-0.232	0.000
17	A	17	CYS	0	-0.087	-0.034	2.235	-3.787	-1.119	1.753	-1.483	-2.939	-0.001
18	A	18	PRO	0	0.061	0.019	3.812	-0.477	-0.099	0.001	-0.142	-0.237	-0.001
19	A	19	GLU	-1	-0.852	-0.920	5.183	-28.024	-27.954	-0.001	-0.001	-0.068	0.000
20	A	20	GLY	0	-0.026	-0.008	6.014	1.786	1.786	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.097	-0.049	4.900	1.220	1.220	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.012	0.000	2.346	-13.373	-9.594	3.106	-2.616	-4.268	-0.011
23	A	23	TYR	0	-0.042	-0.024	1.732	-14.134	-51.049	51.707	-7.616	-7.176	-0.059
24	A	25	PHE	0	-0.010	-0.010	5.216	2.211	2.256	-0.001	-0.002	-0.042	0.000
25	A	26	LYS	1	0.851	0.911	8.962	19.715	19.715	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.885	0.969	11.993	18.834	18.834	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.002	0.010	15.366	0.448	0.448	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.048	0.031	18.690	0.076	0.076	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.894	0.939	22.374	12.584	12.584	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.010	0.014	24.518	0.114	0.114	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.011	0.004	25.106	0.387	0.387	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.043	0.010	25.439	-0.294	-0.294	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.918	0.964	27.122	9.182	9.182	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.008	-0.006	25.290	0.081	0.081	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.004	0.011	22.111	0.154	0.154	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.066	0.035	18.168	-0.443	-0.443	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.018	-0.034	15.103	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.020	-0.010	13.560	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.860	0.937	9.857	20.291	20.291	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.106	0.060	8.429	1.647	1.647	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.006	-0.015	5.495	4.505	4.505	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.065	0.036	5.948	-5.155	-5.155	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.047	-0.026	8.333	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.051	-0.050	8.607	-1.952	-1.952	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.026	0.016	10.058	1.768	1.768	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.950	0.976	13.287	19.313	19.313	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.034	0.014	16.833	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.829	-0.922	18.663	-15.172	-15.172	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.021	-0.006	21.826	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.045	-0.020	24.908	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.003	-0.001	18.721	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.019	0.028	17.909	0.499	0.499	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.017	-0.026	13.222	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.870	-0.922	11.790	-20.699	-20.699	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.086	-0.019	4.952	5.201	5.201	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.045	0.013	2.346	-4.138	-3.358	1.071	-0.459	-1.391	0.003
57	A	60	ARG	1	0.944	0.955	3.080	31.768	32.530	2.128	-0.176	-2.714	-0.005
58	A	61	ASP	-1	-0.745	-0.894	2.117	-78.657	-75.615	7.474	-4.508	-6.008	-0.065
59	A	62	LYS	1	0.857	0.923	3.354	34.987	34.826	0.031	0.369	-0.240	0.000
60	A	64	ASN	0	0.025	0.009	6.695	1.229	1.229	0.000	0.000	0.000	0.000
61	A	65	ARG	1	1.023	1.040	8.789	27.619	27.619	0.000	0.000	0.000	0.000

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