FMO DATABASE

FMODB ID: 1JQQZ

Calculation Name: 2ZXX-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R4E9

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	71
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-330005.744166
FMO2-HF: Nuclear repulsion	300632.767571
FMO2-HF: Total energy	-29372.976595
FMO2-MP2: Total energy	-29459.728535

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:87:ACE )

Summations of interaction energy for fragment #1(A:87: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.
5.024	-0.063	20.929	-9.035	-6.807	-0.019

Interaction energy analysis for fragmet #1(A:87:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : -0.034

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	89	GLU	-1	-0.818	-0.906	3.731	0.229	2.127	0.014	-0.816	-1.096	-0.001
4	A	90	ASN	0	-0.037	-0.018	5.818	0.372	0.372	0.000	0.000	0.000	0.000
5	A	91	PRO	0	0.053	0.022	8.226	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	92	SER	0	-0.041	-0.009	10.037	0.028	0.028	0.000	0.000	0.000	0.000
7	A	93	SER	0	-0.037	-0.021	5.365	0.203	0.203	0.000	0.000	0.000	0.000
8	A	94	GLN	0	0.081	0.024	7.634	0.095	0.095	0.000	0.000	0.000	0.000
9	A	95	TYR	0	0.042	0.082	2.436	5.957	-2.333	20.403	-7.511	-4.602	-0.011
10	A	96	TRP	0	0.041	-0.002	3.095	-0.703	0.602	0.512	-0.708	-1.109	-0.007
11	A	97	LYS	1	0.907	0.968	5.846	0.121	0.121	0.000	0.000	0.000	0.000
12	A	98	GLU	-1	-0.932	-0.965	8.065	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	99	VAL	0	0.000	0.006	5.351	0.007	0.007	0.000	0.000	0.000	0.000
14	A	100	ALA	0	-0.004	-0.007	8.403	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	101	GLU	-1	-0.856	-0.927	10.630	0.058	0.058	0.000	0.000	0.000	0.000
16	A	102	GLN	0	-0.043	-0.018	9.143	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	103	ARG	1	0.974	0.974	9.097	-0.744	-0.744	0.000	0.000	0.000	0.000
18	A	104	ARG	1	0.953	1.008	13.779	-0.135	-0.135	0.000	0.000	0.000	0.000
19	A	105	LYS	1	0.927	0.954	16.287	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	106	ALA	0	0.010	0.013	16.662	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	107	LEU	0	0.001	-0.007	17.796	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	108	TYR	0	-0.060	-0.041	19.646	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	109	GLU	-1	-0.835	-0.921	21.610	0.072	0.072	0.000	0.000	0.000	0.000
24	A	110	ALA	0	-0.021	-0.019	22.137	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	111	LEU	0	-0.038	-0.018	23.093	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	112	LYS	1	0.955	0.988	25.544	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	113	GLU	-1	-0.922	-0.975	26.841	0.075	0.075	0.000	0.000	0.000	0.000
28	A	114	ASN	0	0.007	0.011	27.447	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	115	GLU	-1	-0.921	-0.956	29.291	0.053	0.053	0.000	0.000	0.000	0.000
30	A	116	LYS	1	0.952	0.972	31.588	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	117	LEU	0	-0.019	-0.012	30.280	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	118	HIS	0	-0.036	-0.018	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	119	LYS	1	0.953	0.974	35.255	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	120	GLU	-1	-0.985	-0.983	37.180	0.048	0.048	0.000	0.000	0.000	0.000
35	A	121	ILE	0	-0.021	-0.027	36.711	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	122	GLU	-1	-0.948	-0.950	39.523	0.040	0.040	0.000	0.000	0.000	0.000
37	A	123	GLN	0	0.004	-0.013	41.464	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	124	LYS	1	0.938	0.965	40.478	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	125	ASP	-1	-0.858	-0.910	42.779	0.044	0.044	0.000	0.000	0.000	0.000
40	A	126	SER	0	-0.097	-0.047	45.143	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	127	GLU	-1	-0.916	-0.966	47.343	0.028	0.028	0.000	0.000	0.000	0.000
42	A	128	ILE	0	-0.014	-0.012	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	129	ALA	0	-0.023	-0.014	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	130	ARG	1	0.957	0.967	51.251	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	131	LEU	0	0.008	0.011	51.499	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	132	ARG	1	0.947	0.979	48.930	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	133	LYS	1	0.797	0.897	54.829	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	134	GLU	-1	-0.915	-0.971	57.442	0.022	0.022	0.000	0.000	0.000	0.000
49	A	135	ASN	0	-0.041	-0.008	57.199	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	136	LYS	1	0.957	0.971	57.758	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	137	ASP	-1	-0.868	-0.917	60.524	0.021	0.021	0.000	0.000	0.000	0.000
52	A	138	LEU	0	-0.016	-0.006	61.654	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	139	ALA	0	-0.018	-0.013	62.846	0.000	0.000	0.000	0.000	0.000	0.000
54	A	140	GLU	-1	-0.868	-0.931	64.257	0.017	0.017	0.000	0.000	0.000	0.000
55	A	141	VAL	0	-0.025	-0.006	66.156	0.000	0.000	0.000	0.000	0.000	0.000
56	A	142	ALA	0	-0.008	-0.024	63.575	0.000	0.000	0.000	0.000	0.000	0.000
57	A	143	GLU	-1	-0.897	-0.948	65.543	0.020	0.020	0.000	0.000	0.000	0.000
58	A	144	HIS	0	-0.051	-0.022	68.163	0.000	0.000	0.000	0.000	0.000	0.000
59	A	145	VAL	0	-0.027	-0.013	64.857	0.000	0.000	0.000	0.000	0.000	0.000
60	A	146	GLN	0	0.024	0.009	63.976	0.000	0.000	0.000	0.000	0.000	0.000
61	A	147	TYR	0	0.024	0.030	68.169	0.000	0.000	0.000	0.000	0.000	0.000
62	A	148	MET	0	-0.029	-0.024	70.550	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	149	ALA	0	-0.016	0.000	67.739	0.000	0.000	0.000	0.000	0.000	0.000
64	A	150	GLU	-1	-0.905	-0.974	69.676	0.017	0.017	0.000	0.000	0.000	0.000
65	A	151	VAL	0	-0.082	-0.028	71.865	0.000	0.000	0.000	0.000	0.000	0.000
66	A	152	ILE	0	-0.045	-0.041	70.561	0.000	0.000	0.000	0.000	0.000	0.000
67	A	153	GLU	-1	-0.917	-0.968	69.721	0.017	0.017	0.000	0.000	0.000	0.000
68	A	154	ARG	1	0.907	0.973	72.640	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	155	LEU	0	-0.153	-0.065	75.857	0.000	0.000	0.000	0.000	0.000	0.000
70	A	156	SER	0	-0.072	-0.037	73.901	0.000	0.000	0.000	0.000	0.000	0.000
71	A	157	ASN	-1	-0.935	-0.943	75.124	0.016	0.016	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:87:ACE )