FMO DATABASE

FMODB ID: J3MR9

Calculation Name: 4ZC3-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZC3

Chain ID: A

ChEMBL ID:

UniProt ID: P68928

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-303329.749217
FMO2-HF: Nuclear repulsion	281287.673731
FMO2-HF: Total energy	-22042.075486
FMO2-MP2: Total energy	-22107.162116

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
1.3	2.287	-0.005	-0.459	-0.523	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.007

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	7	SER	0	0.022	0.027	3.866	0.989	1.976	-0.005	-0.459	-0.523	-0.001
4	A	8	PRO	0	0.113	0.046	5.956	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.899	0.969	9.572	0.157	0.157	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.043	-0.033	5.851	-0.181	-0.181	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.815	-0.901	7.964	-1.171	-1.171	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.855	0.913	10.284	0.336	0.336	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.001	-0.007	11.942	0.055	0.055	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.009	0.005	9.700	0.045	0.045	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.846	-0.928	13.758	-0.279	-0.279	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.826	-0.898	16.292	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.050	-0.028	16.766	0.036	0.036	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.010	-0.007	16.501	0.023	0.023	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.000	0.016	19.761	0.025	0.025	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.097	-0.067	21.083	0.041	0.041	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.886	-0.935	23.488	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.024	-0.018	20.263	0.011	0.011	0.000	0.000	0.000	0.000
19	A	23	ASN	0	0.006	0.024	22.250	0.005	0.005	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.047	-0.002	18.264	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.032	0.019	18.924	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.928	0.953	20.995	0.122	0.122	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.041	0.046	17.474	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.020	-0.014	16.427	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.021	-0.021	17.461	0.009	0.009	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.014	0.001	19.720	0.008	0.008	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.011	0.000	14.298	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.011	0.012	15.436	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.069	-0.038	10.575	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.020	0.011	17.259	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	LYS	1	1.054	0.999	20.406	0.060	0.060	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.007	-0.004	23.162	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.012	0.012	19.200	0.007	0.007	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.021	0.009	18.948	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	39	SER	0	0.000	-0.001	19.257	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.041	0.020	19.760	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.038	0.013	13.950	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.004	0.002	15.088	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.011	-0.012	16.309	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.929	-0.962	12.876	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	45	ASN	0	0.001	-0.024	10.783	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.050	-0.009	12.116	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.028	-0.017	14.341	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.941	0.989	6.358	0.248	0.248	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.044	0.025	9.211	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.001	-0.009	5.232	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.023	-0.006	7.154	-0.191	-0.191	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.938	0.959	9.571	0.342	0.342	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.023	0.014	9.602	0.037	0.037	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.862	0.919	8.062	1.156	1.156	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.003	0.000	11.472	0.080	0.080	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.822	-0.908	14.512	-0.240	-0.240	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.072	-0.031	13.829	0.041	0.041	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.910	0.955	15.036	0.381	0.381	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.019	-0.018	17.286	0.039	0.039	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.933	0.978	18.001	0.263	0.263	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.972	-1.001	17.107	-0.329	-0.329	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.065	-0.019	21.224	0.015	0.015	0.000	0.000	0.000	0.000
59	A	63	NME	0	-0.018	0.004	23.533	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )