FMO DATABASE

FMODB ID: N1GRQ

Calculation Name: 1UIX-A-Xray372

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: 2023-06-20

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	OptAll
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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-290414.328656
FMO2-HF: Nuclear repulsion	263318.517528
FMO2-HF: Total energy	-27095.811129
FMO2-MP2: Total energy	-27175.395831

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.
-13.745	-7.477	4.538	-5.267	-5.537	-0.045

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 : 0.057 / 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

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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	0.008	0.003	3.868	-0.378	1.286	-0.003	-0.874	-0.786	0.003
4	A	980	SER	0	0.018	0.009	2.243	-0.496	0.156	2.601	-1.508	-1.745	-0.010
5	A	981	ASP	-1	-0.884	-0.943	2.389	-16.481	-12.651	1.941	-2.873	-2.898	-0.038
6	A	982	VAL	0	-0.018	-0.018	4.955	1.498	1.620	-0.001	-0.012	-0.108	0.000
7	A	983	ALA	0	-0.013	-0.002	7.523	0.615	0.615	0.000	0.000	0.000	0.000
8	A	984	ASN	0	0.006	0.001	6.076	0.801	0.801	0.000	0.000	0.000	0.000
9	A	985	LEU	0	0.047	0.022	8.705	0.412	0.412	0.000	0.000	0.000	0.000
10	A	986	ALA	0	-0.073	-0.033	10.985	0.283	0.283	0.000	0.000	0.000	0.000
11	A	987	ASN	0	-0.010	-0.010	12.776	0.174	0.174	0.000	0.000	0.000	0.000
12	A	988	GLU	-1	-0.888	-0.949	11.371	-0.954	-0.954	0.000	0.000	0.000	0.000
13	A	989	LYS	1	0.898	0.942	14.651	0.954	0.954	0.000	0.000	0.000	0.000
14	A	990	GLU	-1	-0.891	-0.926	16.933	-0.536	-0.536	0.000	0.000	0.000	0.000
15	A	991	GLU	-1	-0.799	-0.886	17.900	-0.317	-0.317	0.000	0.000	0.000	0.000
16	A	992	LEU	0	-0.037	-0.026	17.627	0.068	0.068	0.000	0.000	0.000	0.000
17	A	993	ASN	0	-0.051	-0.019	20.822	0.054	0.054	0.000	0.000	0.000	0.000
18	A	994	ASN	0	-0.006	-0.016	22.224	0.069	0.069	0.000	0.000	0.000	0.000
19	A	995	LYS	1	0.854	0.915	22.038	0.368	0.368	0.000	0.000	0.000	0.000
20	A	996	LEU	0	-0.030	-0.004	24.903	0.026	0.026	0.000	0.000	0.000	0.000
21	A	997	LYS	1	0.841	0.899	26.660	0.250	0.250	0.000	0.000	0.000	0.000
22	A	998	GLU	-1	-0.786	-0.861	28.643	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	999	ALA	0	0.036	0.019	29.511	0.018	0.018	0.000	0.000	0.000	0.000
24	A	1000	GLN	0	-0.019	-0.023	29.866	0.007	0.007	0.000	0.000	0.000	0.000
25	A	1001	GLU	-1	-0.784	-0.883	32.608	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	1002	GLN	0	-0.103	-0.025	33.294	0.007	0.007	0.000	0.000	0.000	0.000
27	A	1003	LEU	0	-0.010	-0.006	33.372	0.011	0.011	0.000	0.000	0.000	0.000
28	A	1004	SER	0	-0.015	-0.002	36.772	0.008	0.008	0.000	0.000	0.000	0.000
29	A	1005	ARG	1	0.817	0.865	34.439	0.171	0.171	0.000	0.000	0.000	0.000
30	A	1006	LEU	0	-0.015	-0.004	39.272	0.007	0.007	0.000	0.000	0.000	0.000
31	A	1007	LYS	1	0.839	0.900	40.559	0.124	0.124	0.000	0.000	0.000	0.000
32	A	1008	ASP	-1	-0.876	-0.943	42.491	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	1009	GLU	-1	-0.926	-0.953	44.554	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	1010	GLU	-1	-0.862	-0.914	42.706	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	1011	ILE	0	-0.031	-0.014	46.086	0.006	0.006	0.000	0.000	0.000	0.000
36	A	1012	SER	0	-0.014	-0.013	48.772	0.006	0.006	0.000	0.000	0.000	0.000
37	A	1013	ALA	0	-0.002	-0.009	49.862	0.005	0.005	0.000	0.000	0.000	0.000
38	A	1014	ALA	0	-0.018	-0.001	51.364	0.004	0.004	0.000	0.000	0.000	0.000
39	A	1015	ALA	0	-0.007	-0.002	53.234	0.004	0.004	0.000	0.000	0.000	0.000
40	A	1016	ILE	0	0.020	0.004	52.793	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1017	LYS	1	0.837	0.907	55.167	0.062	0.062	0.000	0.000	0.000	0.000
42	A	1018	ALA	0	0.025	0.018	57.084	0.003	0.003	0.000	0.000	0.000	0.000
43	A	1019	GLN	0	-0.028	-0.020	59.263	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1020	PHE	0	0.030	0.003	57.305	0.003	0.003	0.000	0.000	0.000	0.000
45	A	1021	GLU	-1	-0.826	-0.899	60.004	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	1022	LYS	1	0.897	0.957	63.021	0.055	0.055	0.000	0.000	0.000	0.000
47	A	1023	GLN	0	0.036	0.032	63.769	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1024	LEU	0	0.008	0.017	64.872	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1025	LEU	0	0.013	0.000	66.821	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1026	THR	0	-0.018	-0.010	69.105	0.002	0.002	0.000	0.000	0.000	0.000
51	A	1027	GLU	-1	-0.869	-0.945	69.096	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	1028	ARG	1	0.866	0.913	69.761	0.037	0.037	0.000	0.000	0.000	0.000
53	A	1029	THR	0	-0.047	-0.009	72.534	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1030	LEU	0	0.019	0.008	73.563	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1031	LYN	0	0.036	0.046	72.998	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1032	THR	0	-0.031	-0.038	76.136	0.001	0.001	0.000	0.000	0.000	0.000
57	A	1033	GLN	0	-0.023	-0.015	78.549	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1034	ALA	0	0.013	0.012	79.738	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1035	VAL	0	0.007	0.002	79.049	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1036	ASN	0	0.014	0.005	82.007	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1037	LYS	1	0.837	0.911	84.306	0.026	0.026	0.000	0.000	0.000	0.000
62	A	1038	LEU	0	0.028	0.012	83.987	0.001	0.001	0.000	0.000	0.000	0.000
63	A	1039	ALA	0	0.027	0.009	85.836	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1040	GLU	-1	-0.812	-0.871	87.666	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	1041	ILE	0	-0.033	-0.028	89.983	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1042	MET	0	-0.030	-0.019	88.648	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1043	ASN	0	-0.057	-0.027	90.550	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1044	ARG	1	0.840	0.928	93.506	0.022	0.022	0.000	0.000	0.000	0.000
69	A	1045	LYS	1	0.982	0.996	96.153	0.018	0.018	0.000	0.000	0.000	0.000

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