FMO DATABASE

FMODB ID: 4NMVN

Calculation Name: 1UIX-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q28021

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	70
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-290398.135631
FMO2-HF: Nuclear repulsion	263283.801319
FMO2-HF: Total energy	-27114.334312
FMO2-MP2: Total energy	-27194.106812

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:GLY )

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

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.
-4.175	-0.373	0.225	-1.832	-2.196	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.030

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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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	979	THR	0	-0.004	0.001	3.445	-0.217	1.605	0.009	-0.949	-0.883	0.004
4	A	980	SER	0	0.054	0.013	2.858	-1.021	0.419	0.214	-0.726	-0.928	-0.007
5	A	981	ASP	-1	-0.920	-0.939	3.583	-6.237	-5.697	0.002	-0.157	-0.385	0.000
6	A	982	VAL	0	-0.030	-0.027	5.521	1.371	1.371	0.000	0.000	0.000	0.000
7	A	983	ALA	0	-0.013	0.004	7.383	0.518	0.518	0.000	0.000	0.000	0.000
8	A	984	ASN	0	0.032	-0.004	7.114	0.703	0.703	0.000	0.000	0.000	0.000
9	A	985	LEU	0	0.022	0.023	9.195	0.323	0.323	0.000	0.000	0.000	0.000
10	A	986	ALA	0	-0.059	-0.042	11.353	0.247	0.247	0.000	0.000	0.000	0.000
11	A	987	ASN	0	0.016	0.000	12.671	0.238	0.238	0.000	0.000	0.000	0.000
12	A	988	GLU	-1	-0.916	-0.937	13.239	-0.831	-0.831	0.000	0.000	0.000	0.000
13	A	989	LYS	1	0.891	0.941	15.492	0.794	0.794	0.000	0.000	0.000	0.000
14	A	990	GLU	-1	-0.943	-0.956	17.219	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	991	GLU	-1	-0.884	-0.947	18.399	-0.314	-0.314	0.000	0.000	0.000	0.000
16	A	992	LEU	0	-0.038	-0.036	18.511	0.061	0.061	0.000	0.000	0.000	0.000
17	A	993	ASN	0	-0.046	-0.018	21.358	0.057	0.057	0.000	0.000	0.000	0.000
18	A	994	ASN	0	0.067	0.035	22.840	0.050	0.050	0.000	0.000	0.000	0.000
19	A	995	LYS	1	0.937	0.966	23.897	0.342	0.342	0.000	0.000	0.000	0.000
20	A	996	LEU	0	-0.036	-0.008	25.582	0.024	0.024	0.000	0.000	0.000	0.000
21	A	997	LYS	1	0.836	0.899	27.297	0.233	0.233	0.000	0.000	0.000	0.000
22	A	998	GLU	-1	-0.848	-0.899	29.007	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	999	ALA	0	0.030	0.004	30.154	0.017	0.017	0.000	0.000	0.000	0.000
24	A	1000	GLN	0	-0.046	-0.040	30.688	0.009	0.009	0.000	0.000	0.000	0.000
25	A	1001	GLU	-1	-0.771	-0.872	32.853	-0.175	-0.175	0.000	0.000	0.000	0.000
26	A	1002	GLN	0	-0.099	-0.024	33.901	0.006	0.006	0.000	0.000	0.000	0.000
27	A	1003	LEU	0	-0.008	-0.012	34.275	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1004	SER	0	0.006	0.012	37.590	0.007	0.007	0.000	0.000	0.000	0.000
29	A	1005	ARG	1	0.871	0.905	35.213	0.159	0.159	0.000	0.000	0.000	0.000
30	A	1006	LEU	0	-0.018	-0.014	40.170	0.007	0.007	0.000	0.000	0.000	0.000
31	A	1007	LYS	1	0.841	0.903	41.624	0.127	0.127	0.000	0.000	0.000	0.000
32	A	1008	ASP	-1	-0.899	-0.951	43.514	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	1009	GLU	-1	-0.949	-0.968	45.347	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	1010	GLU	-1	-0.868	-0.921	43.812	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	1011	ILE	0	-0.033	-0.011	46.961	0.005	0.005	0.000	0.000	0.000	0.000
36	A	1012	SER	0	-0.020	-0.018	49.648	0.006	0.006	0.000	0.000	0.000	0.000
37	A	1013	ALA	0	0.004	0.008	50.871	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1014	ALA	0	-0.022	-0.005	52.607	0.004	0.004	0.000	0.000	0.000	0.000
39	A	1015	ALA	0	0.000	0.000	54.517	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1016	ILE	0	0.033	0.011	54.038	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1017	LYS	1	0.944	0.990	56.412	0.070	0.070	0.000	0.000	0.000	0.000
42	A	1018	ALA	0	0.018	0.013	58.214	0.003	0.003	0.000	0.000	0.000	0.000
43	A	1019	GLN	0	-0.010	-0.008	60.337	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1020	PHE	0	0.016	-0.004	58.132	0.003	0.003	0.000	0.000	0.000	0.000
45	A	1021	GLU	-1	-0.904	-0.960	60.920	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	1022	LYS	1	0.874	0.945	64.210	0.055	0.055	0.000	0.000	0.000	0.000
47	A	1023	GLN	0	0.049	0.011	64.378	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1024	LEU	0	0.019	0.033	66.183	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1025	LEU	0	0.003	0.003	68.088	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1026	THR	0	-0.009	-0.020	70.299	0.002	0.002	0.000	0.000	0.000	0.000
51	A	1027	GLU	-1	-0.871	-0.941	70.134	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	1028	ARG	1	0.871	0.941	71.015	0.042	0.042	0.000	0.000	0.000	0.000
53	A	1029	THR	0	-0.047	-0.024	73.792	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1030	LEU	0	0.016	0.012	74.623	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1031	LYN	0	0.045	0.031	74.840	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1032	THR	0	-0.047	-0.029	77.708	0.001	0.001	0.000	0.000	0.000	0.000
57	A	1033	GLN	0	-0.014	-0.008	79.967	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1034	ALA	0	0.002	0.007	81.008	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1035	VAL	0	0.018	0.004	80.206	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1036	ASN	0	0.015	-0.007	83.166	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1037	LYS	1	0.872	0.944	85.541	0.029	0.029	0.000	0.000	0.000	0.000
62	A	1038	LEU	0	0.029	0.022	85.268	0.001	0.001	0.000	0.000	0.000	0.000
63	A	1039	ALA	0	0.014	0.003	87.234	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1040	GLU	-1	-0.859	-0.918	88.975	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	1041	ILE	0	-0.053	-0.038	91.159	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1042	MET	0	-0.061	-0.034	89.999	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1043	ASN	0	0.003	0.008	91.592	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1044	ARG	1	0.834	0.930	94.917	0.024	0.024	0.000	0.000	0.000	0.000
69	A	1045	LYS	1	0.997	0.990	97.505	0.020	0.020	0.000	0.000	0.000	0.000
70	A	1	NME	0	-0.015	0.005	101.087	0.000	0.000	0.000	0.000	0.000	0.000

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