FMO DATABASE

FMODB ID: QYY7Y

Calculation Name: 3ZGX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZGX

Chain ID: C

ChEMBL ID:

UniProt ID: P35154

Base Structure: X-ray

Registration Date: 2023-06-21

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-332085.247414
FMO2-HF: Nuclear repulsion	305012.816559
FMO2-HF: Total energy	-27072.430855
FMO2-MP2: Total energy	-27151.075322

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(C:10:THR)

Summations of interaction energy for fragment #1(C:10:THR)

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.
-2.321	1.498	-0.043	-2.008	-1.769	-0.003

Interaction energy analysis for fragmet #1(C:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.033

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

Sort

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	C	12	GLU	-1	-0.806	-0.874	3.817	-1.662	1.973	-0.045	-1.977	-1.614	-0.003
4	C	13	GLY	0	0.017	0.014	5.969	-0.598	-0.598	0.000	0.000	0.000	0.000
5	C	14	PRO	0	-0.013	-0.016	6.560	0.063	0.063	0.000	0.000	0.000	0.000
6	C	15	LEU	0	0.025	0.000	7.833	0.173	0.173	0.000	0.000	0.000	0.000
7	C	16	ASP	-1	-0.746	-0.892	9.516	0.013	0.013	0.000	0.000	0.000	0.000
8	C	17	LEU	0	-0.003	0.019	3.927	0.062	0.246	0.002	-0.031	-0.155	0.000
9	C	18	LEU	0	-0.013	-0.015	8.199	0.175	0.175	0.000	0.000	0.000	0.000
10	C	19	LEU	0	0.010	0.011	10.589	0.008	0.008	0.000	0.000	0.000	0.000
11	C	20	HIS	1	0.754	0.860	8.427	-0.562	-0.562	0.000	0.000	0.000	0.000
12	C	21	LEU	0	-0.011	-0.002	9.971	0.011	0.011	0.000	0.000	0.000	0.000
13	C	22	ILE	0	0.016	0.010	12.088	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	23	ASN	0	-0.001	0.004	15.305	0.006	0.006	0.000	0.000	0.000	0.000
15	C	24	ARG	1	0.860	0.897	13.608	-0.544	-0.544	0.000	0.000	0.000	0.000
16	C	25	LEU	0	-0.059	-0.028	14.594	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	26	GLU	-1	-0.880	-0.901	17.843	0.167	0.167	0.000	0.000	0.000	0.000
18	C	27	ILE	0	0.044	0.007	19.463	-0.015	-0.015	0.000	0.000	0.000	0.000
19	C	28	ASP	-1	-0.853	-0.905	18.487	0.397	0.397	0.000	0.000	0.000	0.000
20	C	29	ILE	0	-0.102	-0.040	20.774	-0.015	-0.015	0.000	0.000	0.000	0.000
21	C	30	TYR	0	-0.026	-0.019	23.229	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	31	ASP	-1	-0.888	-0.944	24.153	0.176	0.176	0.000	0.000	0.000	0.000
23	C	32	ILE	0	0.003	0.022	24.315	0.007	0.007	0.000	0.000	0.000	0.000
24	C	33	PRO	0	-0.033	-0.037	26.509	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	34	VAL	0	-0.105	-0.052	29.766	-0.010	-0.010	0.000	0.000	0.000	0.000
26	C	35	ALA	0	0.113	0.086	28.738	0.009	0.009	0.000	0.000	0.000	0.000
27	C	36	LYS	1	0.888	0.948	30.039	-0.136	-0.136	0.000	0.000	0.000	0.000
28	C	37	ILE	0	0.039	0.022	30.879	0.004	0.004	0.000	0.000	0.000	0.000
29	C	38	THR	0	-0.005	-0.034	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	39	GLU	-1	-0.908	-0.945	32.245	0.072	0.072	0.000	0.000	0.000	0.000
31	C	40	GLN	0	0.041	0.003	29.383	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	41	TYR	0	-0.033	0.001	25.650	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	42	LEU	0	-0.012	-0.015	28.293	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	43	LEU	0	-0.020	0.004	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	44	TYR	0	-0.015	-0.042	20.764	-0.007	-0.007	0.000	0.000	0.000	0.000
36	C	45	VAL	0	0.031	0.020	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	46	HIS	0	-0.016	0.004	26.904	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	47	THR	0	-0.028	-0.038	25.814	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	48	MET	0	0.016	0.024	19.843	-0.015	-0.015	0.000	0.000	0.000	0.000
40	C	49	ARG	1	0.922	0.950	24.237	-0.069	-0.069	0.000	0.000	0.000	0.000
41	C	50	VAL	0	-0.068	-0.030	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	51	LEU	0	0.065	0.039	21.131	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	52	GLU	-1	-0.923	-0.959	22.554	0.059	0.059	0.000	0.000	0.000	0.000
44	C	53	LEU	0	-0.047	-0.010	24.729	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	54	ASP	-1	-0.827	-0.916	26.981	0.000	0.000	0.000	0.000	0.000	0.000
46	C	55	ILE	0	-0.024	-0.015	20.748	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	56	ALA	0	-0.027	-0.013	24.878	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	57	SER	0	-0.079	-0.066	26.762	-0.006	-0.006	0.000	0.000	0.000	0.000
49	C	58	GLU	-1	-0.898	-0.949	25.779	-0.053	-0.053	0.000	0.000	0.000	0.000
50	C	59	TYR	0	-0.034	-0.032	20.218	-0.014	-0.014	0.000	0.000	0.000	0.000
51	C	60	LEU	0	-0.039	0.000	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	61	VAL	0	0.034	0.016	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	62	MET	0	-0.014	-0.001	27.354	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	63	ALA	0	0.010	0.014	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	64	ALA	0	0.003	-0.005	31.157	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	65	THR	0	-0.033	-0.033	32.484	0.001	0.001	0.000	0.000	0.000	0.000
57	C	66	LEU	0	0.034	0.016	28.906	0.000	0.000	0.000	0.000	0.000	0.000
58	C	67	LEU	0	0.005	0.030	33.597	0.001	0.001	0.000	0.000	0.000	0.000
59	C	68	SER	0	0.039	0.030	36.340	0.001	0.001	0.000	0.000	0.000	0.000
60	C	69	ILE	0	0.018	0.010	34.119	0.001	0.001	0.000	0.000	0.000	0.000
61	C	70	LYS	1	0.944	0.961	35.906	0.061	0.061	0.000	0.000	0.000	0.000
62	C	71	SER	0	-0.118	-0.079	37.874	0.003	0.003	0.000	0.000	0.000	0.000
63	C	72	ARG	1	0.929	0.952	40.570	0.048	0.048	0.000	0.000	0.000	0.000
64	C	73	MET	0	-0.054	-0.013	37.259	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	74	LEU	0	-0.053	-0.009	41.375	0.000	0.000	0.000	0.000	0.000	0.000
66	C	75	LEU	0	0.015	0.005	44.210	0.002	0.002	0.000	0.000	0.000	0.000
67	C	76	PRO	0	0.007	0.014	45.922	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:10:THR)