FMO DATABASE

FMODB ID: 4N4MN

Calculation Name: 2ZUG-A-Xray311

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: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-518365.081586
FMO2-HF: Nuclear repulsion	486201.523366
FMO2-HF: Total energy	-32163.55822
FMO2-MP2: Total energy	-32255.494002

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
3.862	4.018	6.143	-3.658	-2.64	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.018

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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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	THR	0	-0.006	0.002	3.828	0.864	1.574	-0.006	-0.369	-0.335	0.000
4	A	4	PHE	0	-0.020	-0.003	7.001	0.064	0.064	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.006	-0.021	8.785	0.052	0.052	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.046	-0.008	12.548	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.856	-0.931	15.781	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.066	-0.028	18.750	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.816	-0.892	18.733	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.080	-0.056	15.450	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	-0.020	17.993	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.023	0.001	14.445	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.006	-0.026	16.179	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.061	0.021	16.232	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.981	-1.004	17.797	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.889	-0.913	18.501	0.110	0.110	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.032	-0.017	18.559	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.108	-0.068	20.597	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.908	0.940	18.737	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.031	0.003	16.651	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.950	-0.976	19.081	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.941	-0.972	20.937	0.045	0.045	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.033	0.021	14.823	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.007	0.005	15.613	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.933	0.974	18.516	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.110	-0.055	17.580	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.019	0.019	12.983	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.927	-0.962	18.396	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.079	0.028	17.633	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.027	-0.002	18.218	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.994	-0.994	20.824	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.046	-0.030	23.847	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.032	0.018	20.558	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.902	0.944	23.612	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	LYS	1	1.009	1.022	24.687	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.021	-0.015	25.373	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.937	-0.966	27.110	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.102	-0.059	28.662	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.838	-0.933	25.113	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.843	-0.917	25.510	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.786	0.917	21.257	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.007	0.006	20.633	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.017	0.000	20.187	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.027	-0.017	20.438	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.004	0.005	17.614	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.036	-0.026	20.676	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.020	-0.005	18.197	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.890	0.957	22.114	0.071	0.071	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.024	-0.008	23.900	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.082	-0.028	25.252	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.057	-0.027	21.054	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.023	0.018	16.367	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.016	0.006	12.054	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.018	-0.011	12.494	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.018	0.001	8.199	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.004	-0.021	7.966	-0.239	-0.239	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.018	0.010	5.568	-0.395	-0.395	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.019	4.032	-0.162	0.049	0.001	-0.056	-0.156	0.000
59	A	59	ILE	0	0.026	-0.007	4.926	0.368	0.368	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.894	-0.951	2.429	4.029	3.264	6.148	-3.233	-2.149	-0.022
61	A	61	GLU	-1	-0.878	-0.922	5.419	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.049	0.021	7.309	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.867	1.016	7.191	-0.473	-0.473	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.048	-0.023	9.424	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.029	-0.017	11.092	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.115	-0.106	12.801	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.036	-0.011	14.080	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.706	-0.850	14.219	0.175	0.175	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.059	-0.053	11.900	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.061	-0.031	12.178	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.009	0.016	11.030	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.962	-0.987	11.881	0.152	0.152	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.021	-0.002	10.344	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	-0.004	13.339	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.025	0.011	16.117	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.028	0.022	18.734	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.007	0.000	22.248	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.029	0.018	24.815	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.017	-0.019	28.400	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.030	-0.030	31.008	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.033	-0.009	26.901	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	NME	0	0.008	0.023	27.182	-0.003	-0.003	0.000	0.000	0.000	0.000

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