FMO DATABASE

FMODB ID: LJYN9

Calculation Name: 2ZUG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZUG

Chain ID: A

ChEMBL ID:

UniProt ID: Q91LD0

Base Structure: X-ray

Registration Date: 2023-06-19

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-513882.818292
FMO2-HF: Nuclear repulsion	481889.393466
FMO2-HF: Total energy	-31993.424826
FMO2-MP2: Total energy	-32084.720082

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-6.131	-2.938	0.018	-1.519	-1.691	0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.002

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	A	4	PHE	0	-0.014	-0.002	3.782	-0.861	1.426	-0.020	-1.187	-1.079	0.005
4	A	5	GLN	0	-0.002	-0.017	6.120	0.356	0.356	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.028	0.001	9.384	0.114	0.114	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.848	-0.913	12.549	-0.512	-0.512	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.074	-0.026	15.643	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.763	-0.879	16.272	-0.436	-0.436	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.078	-0.052	13.938	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.017	-0.022	16.571	0.036	0.036	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.014	0.000	13.550	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.013	-0.026	15.672	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.044	0.016	16.129	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.949	-0.992	18.011	-0.152	-0.152	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.890	-0.912	19.390	-0.213	-0.213	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.014	-0.013	19.216	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.113	-0.073	21.004	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.901	0.931	19.294	0.286	0.286	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.012	0.017	16.782	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.868	-0.925	19.049	-0.303	-0.303	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.903	-0.944	21.261	-0.306	-0.306	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.041	0.019	14.902	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.008	0.000	14.688	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.840	0.919	18.034	0.293	0.293	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.116	-0.058	16.976	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.019	0.018	11.883	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.905	-0.951	17.372	-0.466	-0.466	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.074	0.039	16.167	0.030	0.030	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.015	0.003	17.085	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.960	-0.981	19.635	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.049	-0.031	22.656	0.031	0.031	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.025	0.010	20.080	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.905	0.954	22.791	0.238	0.238	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.929	0.972	23.930	0.172	0.172	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.011	-0.009	24.726	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.956	-0.982	26.428	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.072	-0.043	27.970	0.012	0.012	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.807	-0.887	25.138	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.804	-0.900	25.130	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.785	0.896	21.272	0.158	0.158	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.025	-0.010	20.408	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.017	0.006	19.659	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.015	-0.012	19.557	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.007	-0.001	16.635	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.036	-0.014	19.372	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.003	-0.016	16.010	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.836	0.920	20.460	0.406	0.406	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.010	-0.010	21.744	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.079	-0.031	22.309	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.053	-0.025	18.894	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.001	-0.010	13.325	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.015	0.004	10.667	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.007	-0.015	10.150	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.024	0.004	7.187	0.211	0.211	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.002	-0.021	6.336	-0.947	-0.947	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.017	0.006	4.571	-1.298	-1.306	-0.001	-0.026	0.035	0.000
57	A	58	GLY	0	0.025	0.010	3.153	-1.505	-0.986	0.041	-0.240	-0.319	0.000
58	A	59	ILE	0	0.025	-0.006	4.113	1.527	1.765	-0.001	-0.033	-0.205	0.000
59	A	60	GLU	-1	-0.876	-0.942	4.098	-1.492	-1.335	-0.001	-0.033	-0.123	0.000
60	A	61	GLU	-1	-0.869	-0.922	5.925	-1.368	-1.368	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.030	0.018	7.713	0.370	0.370	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.838	0.938	7.825	0.915	0.915	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.052	-0.026	10.402	0.183	0.183	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.046	-0.021	11.543	0.115	0.115	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.079	-0.050	13.640	0.091	0.091	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.023	-0.003	15.062	0.064	0.064	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.724	-0.850	15.343	-0.282	-0.282	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.069	-0.045	13.225	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.070	-0.067	13.223	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.013	0.014	11.254	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.906	-0.942	11.621	-0.381	-0.381	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.006	0.004	9.067	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.062	-0.034	12.244	0.025	0.025	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.031	0.015	14.708	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	76	MET	0	0.022	0.019	16.811	0.028	0.028	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.022	-0.006	20.419	0.019	0.019	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.030	0.017	23.064	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.025	-0.019	26.405	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.001	-0.008	28.839	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.032	-0.001	24.862	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)