FMO DATABASE

FMODB ID: 66Q8Z

Calculation Name: 4ZC3-A-Xray372

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: 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	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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-299958.938164
FMO2-HF: Nuclear repulsion	278087.383848
FMO2-HF: Total energy	-21871.554315
FMO2-MP2: Total energy	-21936.100075

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-9.738	-2.764	2.31	-3.103	-6.182	-0.021

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.008

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	8	PRO	0	0.084	0.028	3.854	-1.552	-0.088	-0.008	-0.612	-0.845	0.003
4	A	9	LYS	1	0.850	0.929	6.329	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	10	GLN	0	-0.038	-0.035	3.768	1.808	2.045	0.002	-0.034	-0.205	0.000
6	A	11	GLU	-1	-0.761	-0.844	2.701	-9.723	-6.173	1.432	-1.961	-3.022	-0.025
7	A	12	ARG	1	0.812	0.901	5.752	0.527	0.527	0.000	0.000	0.000	0.000
8	A	13	PHE	0	-0.008	-0.013	8.146	0.087	0.087	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.003	0.006	4.819	0.074	0.074	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.788	-0.857	8.883	-0.554	-0.554	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.812	-0.895	11.323	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	17	TYR	0	0.001	-0.009	12.164	0.056	0.056	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.037	-0.026	10.852	0.022	0.022	0.000	0.000	0.000	0.000
14	A	19	ILE	0	-0.005	0.012	14.978	0.009	0.009	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.057	-0.041	16.512	0.030	0.030	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.830	-0.919	18.986	0.019	0.019	0.000	0.000	0.000	0.000
17	A	22	MET	0	0.009	0.014	16.321	0.013	0.013	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.018	-0.002	18.040	0.060	0.060	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.061	0.020	15.199	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	25	THR	0	0.018	0.006	15.809	0.041	0.041	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.820	0.914	18.017	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.053	0.042	13.663	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.009	-0.002	13.371	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.026	-0.028	14.423	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.009	0.021	15.963	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.021	-0.015	11.080	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.018	0.016	12.790	0.014	0.014	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.038	-0.020	9.203	0.013	0.013	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.027	0.014	15.407	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	35	LYS	1	1.052	1.005	18.958	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.011	-0.001	21.120	0.001	0.001	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.003	-0.001	18.498	0.006	0.006	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.022	-0.002	16.638	0.043	0.043	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.001	0.006	16.721	0.024	0.024	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.044	0.024	17.930	0.016	0.016	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.039	0.011	12.535	0.039	0.039	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.036	0.019	12.888	0.117	0.117	0.000	0.000	0.000	0.000
38	A	43	ALA	0	-0.004	-0.003	13.714	0.027	0.027	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.851	-0.912	12.347	1.162	1.162	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.040	-0.038	8.267	0.566	0.566	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.014	0.001	9.980	0.061	0.061	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.005	-0.005	12.434	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.860	0.927	7.629	-1.716	-1.716	0.000	0.000	0.000	0.000
44	A	49	PRO	0	0.030	0.013	8.406	0.041	0.041	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.007	0.004	3.246	-0.501	-0.186	0.037	-0.080	-0.271	0.000
46	A	51	ILE	0	-0.017	-0.005	4.435	-0.452	-0.222	-0.001	-0.016	-0.213	0.000
47	A	52	ARG	1	0.813	0.884	6.527	-0.635	-0.635	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.075	0.033	6.587	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.798	0.860	2.426	0.762	1.940	0.848	-0.400	-1.626	0.001
50	A	55	ILE	0	-0.003	0.003	7.064	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.778	-0.866	10.234	0.143	0.143	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.066	-0.030	8.396	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.868	0.896	9.530	0.463	0.463	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.024	-0.006	11.674	0.010	0.010	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.856	0.926	11.024	0.297	0.297	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.910	-0.943	10.792	-0.415	-0.415	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.099	-0.037	14.917	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)