FMO DATABASE

FMODB ID: MMKYZ

Calculation Name: 1XOU-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q47184

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-369698.75001
FMO2-HF: Nuclear repulsion	340316.900257
FMO2-HF: Total energy	-29381.849753
FMO2-MP2: Total energy	-29465.558297

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:30:ACE )

Summations of interaction energy for fragment #1(A:30: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.
2.684	3.515	-0.005	-0.388	-0.437	-0.001

Interaction energy analysis for fragmet #1(A:30:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	32	VAL	0	0.006	0.011	3.847	1.045	1.876	-0.005	-0.388	-0.437	-0.001
4	A	33	ILE	0	-0.016	0.008	6.843	0.369	0.369	0.000	0.000	0.000	0.000
5	A	34	ASP	-1	-0.826	-0.915	7.014	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	35	LEU	0	0.001	-0.007	7.928	0.239	0.239	0.000	0.000	0.000	0.000
7	A	36	PHE	0	0.001	0.010	5.676	0.239	0.239	0.000	0.000	0.000	0.000
8	A	37	ASN	0	-0.024	-0.037	7.730	0.225	0.225	0.000	0.000	0.000	0.000
9	A	38	LYS	1	0.860	0.942	10.508	0.576	0.576	0.000	0.000	0.000	0.000
10	A	39	LEU	0	0.006	-0.010	11.288	0.074	0.074	0.000	0.000	0.000	0.000
11	A	40	GLY	0	0.049	0.055	11.807	0.056	0.056	0.000	0.000	0.000	0.000
12	A	41	VAL	0	-0.002	-0.004	13.167	0.048	0.048	0.000	0.000	0.000	0.000
13	A	42	PHE	0	-0.005	-0.014	15.724	0.023	0.023	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.003	-0.010	14.927	0.003	0.003	0.000	0.000	0.000	0.000
15	A	44	ALA	0	0.016	0.008	17.309	0.023	0.023	0.000	0.000	0.000	0.000
16	A	45	ALA	0	-0.006	0.001	19.071	0.015	0.015	0.000	0.000	0.000	0.000
17	A	46	ILE	0	0.007	0.005	20.963	0.012	0.012	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.006	-0.005	19.295	0.010	0.010	0.000	0.000	0.000	0.000
19	A	48	MET	0	-0.036	-0.019	21.709	0.014	0.014	0.000	0.000	0.000	0.000
20	A	49	PHE	0	0.009	0.002	24.990	0.006	0.006	0.000	0.000	0.000	0.000
21	A	50	ALA	0	-0.002	-0.009	25.913	0.005	0.005	0.000	0.000	0.000	0.000
22	A	51	TYR	0	-0.009	-0.002	26.374	0.005	0.005	0.000	0.000	0.000	0.000
23	A	52	MET	0	-0.001	0.005	29.016	0.004	0.004	0.000	0.000	0.000	0.000
24	A	53	TYR	0	0.001	-0.002	30.642	0.003	0.003	0.000	0.000	0.000	0.000
25	A	54	GLN	0	0.000	-0.009	31.496	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	55	ALA	0	-0.018	-0.010	33.208	0.003	0.003	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.061	-0.018	34.613	0.003	0.003	0.000	0.000	0.000	0.000
28	A	57	SER	0	0.015	-0.021	36.174	0.001	0.001	0.000	0.000	0.000	0.000
29	A	58	ASP	-1	-1.048	-1.006	37.291	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	59	LEU	0	-0.036	-0.010	39.316	0.003	0.003	0.000	0.000	0.000	0.000
31	A	60	NME	0	-0.032	0.006	41.662	0.001	0.001	0.000	0.000	0.000	0.000
32	A	147	ACE	0	0.016	-0.005	60.577	0.000	0.000	0.000	0.000	0.000	0.000
33	A	148	ASN	0	0.026	-0.003	56.549	0.000	0.000	0.000	0.000	0.000	0.000
34	A	149	LEU	0	0.066	0.046	56.296	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	150	THR	0	0.030	0.000	56.094	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	151	THR	0	-0.004	0.014	52.966	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	152	THR	0	0.037	0.022	51.760	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	153	VAL	0	-0.012	-0.007	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	154	ASN	0	0.006	-0.003	51.521	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	155	ASN	0	-0.038	-0.033	47.988	0.000	0.000	0.000	0.000	0.000	0.000
41	A	156	SER	0	0.105	0.059	46.754	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	157	GLN	0	-0.007	0.006	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	158	LEU	0	-0.021	-0.026	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	159	GLU	-1	-0.921	-0.949	42.499	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	160	ILE	0	-0.017	-0.008	41.562	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	161	GLN	0	-0.008	-0.009	42.109	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	162	GLN	0	-0.022	0.002	36.687	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	163	MET	0	0.000	-0.012	37.372	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	164	SER	0	0.007	0.018	37.106	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	165	ASN	0	0.017	-0.003	37.140	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	166	THR	0	-0.034	-0.012	32.525	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	167	LEU	0	0.033	0.024	32.676	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	168	ASN	0	-0.002	0.001	32.867	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	169	LEU	0	0.014	0.000	30.441	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	170	LEU	0	-0.009	-0.004	27.328	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	171	THR	0	-0.039	-0.037	28.162	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	172	SER	0	0.001	0.009	29.079	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	173	ALA	0	0.030	0.020	24.865	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	174	ARG	1	0.885	0.941	24.390	0.099	0.099	0.000	0.000	0.000	0.000
60	A	175	SER	0	-0.013	-0.018	24.718	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	176	ASP	-1	-0.882	-0.923	23.649	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	177	MET	0	-0.033	-0.022	17.106	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	178	GLN	0	0.030	0.021	20.438	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	179	SER	0	0.001	0.003	22.324	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	180	LEU	0	-0.032	-0.004	16.841	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	181	GLN	0	0.036	0.018	17.492	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	182	TYR	0	-0.012	0.003	18.966	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	183	ARG	1	0.960	0.960	21.018	0.179	0.179	0.000	0.000	0.000	0.000
69	A	184	THR	0	-0.045	-0.018	14.385	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	185	ILE	0	0.018	-0.001	17.278	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	186	SER	0	-0.046	-0.017	18.476	0.011	0.011	0.000	0.000	0.000	0.000
72	A	187	GLY	0	0.043	0.015	19.312	0.011	0.011	0.000	0.000	0.000	0.000
73	A	188	ILE	0	-0.082	-0.037	13.582	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	189	SER	0	-0.079	-0.037	17.457	0.017	0.017	0.000	0.000	0.000	0.000
75	A	190	LEU	0	-0.033	-0.011	20.761	0.029	0.029	0.000	0.000	0.000	0.000
76	A	191	NME	0	0.001	0.012	22.003	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:30:ACE )