FMO DATABASE

FMODB ID: GN2M1

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	OptH
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	-289798.875034
FMO2-HF: Nuclear repulsion	262703.713251
FMO2-HF: Total energy	-27095.161783
FMO2-MP2: Total energy	-27174.82512

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.
-4.227	-0.382	0.161	-1.864	-2.141	-0.001

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 : 0.070 / 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	0.016	0.009	3.525	-0.795	1.246	0.003	-1.082	-0.962	0.005
4	A	980	SER	0	0.037	0.004	2.935	-0.454	0.760	0.157	-0.585	-0.785	-0.005
5	A	981	ASP	-1	-0.916	-0.937	3.814	-6.243	-5.653	0.001	-0.197	-0.394	-0.001
6	A	982	VAL	0	-0.033	-0.029	5.738	1.335	1.335	0.000	0.000	0.000	0.000
7	A	983	ALA	0	-0.016	0.003	7.514	0.528	0.528	0.000	0.000	0.000	0.000
8	A	984	ASN	0	0.033	-0.004	7.209	0.695	0.695	0.000	0.000	0.000	0.000
9	A	985	LEU	0	0.021	0.023	9.217	0.325	0.325	0.000	0.000	0.000	0.000
10	A	986	ALA	0	-0.060	-0.043	11.562	0.244	0.244	0.000	0.000	0.000	0.000
11	A	987	ASN	0	0.016	0.000	12.867	0.247	0.247	0.000	0.000	0.000	0.000
12	A	988	GLU	-1	-0.916	-0.937	13.084	-0.802	-0.802	0.000	0.000	0.000	0.000
13	A	989	LYS	1	0.892	0.941	15.737	0.811	0.811	0.000	0.000	0.000	0.000
14	A	990	GLU	-1	-0.943	-0.956	17.435	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	991	GLU	-1	-0.886	-0.948	18.617	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	992	LEU	0	-0.038	-0.035	18.508	0.063	0.063	0.000	0.000	0.000	0.000
17	A	993	ASN	0	-0.045	-0.018	21.602	0.055	0.055	0.000	0.000	0.000	0.000
18	A	994	ASN	0	0.067	0.034	23.030	0.050	0.050	0.000	0.000	0.000	0.000
19	A	995	LYS	1	0.938	0.966	24.009	0.338	0.338	0.000	0.000	0.000	0.000
20	A	996	LEU	0	-0.036	-0.008	25.765	0.025	0.025	0.000	0.000	0.000	0.000
21	A	997	LYS	1	0.836	0.899	27.537	0.241	0.241	0.000	0.000	0.000	0.000
22	A	998	GLU	-1	-0.848	-0.898	29.241	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	999	ALA	0	0.029	0.004	30.332	0.017	0.017	0.000	0.000	0.000	0.000
24	A	1000	GLN	0	-0.046	-0.040	30.857	0.008	0.008	0.000	0.000	0.000	0.000
25	A	1001	GLU	-1	-0.771	-0.872	33.061	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	1002	GLN	0	-0.100	-0.023	34.049	0.006	0.006	0.000	0.000	0.000	0.000
27	A	1003	LEU	0	-0.010	-0.013	34.317	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1004	SER	0	0.007	0.011	37.772	0.007	0.007	0.000	0.000	0.000	0.000
29	A	1005	ARG	1	0.872	0.904	35.448	0.162	0.162	0.000	0.000	0.000	0.000
30	A	1006	LEU	0	-0.018	-0.014	40.299	0.007	0.007	0.000	0.000	0.000	0.000
31	A	1007	LYS	1	0.841	0.902	41.642	0.127	0.127	0.000	0.000	0.000	0.000
32	A	1008	ASP	-1	-0.900	-0.951	43.615	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	1009	GLU	-1	-0.951	-0.969	45.512	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	1010	GLU	-1	-0.868	-0.921	43.792	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	1011	ILE	0	-0.031	-0.010	47.097	0.005	0.005	0.000	0.000	0.000	0.000
36	A	1012	SER	0	-0.020	-0.018	49.858	0.006	0.006	0.000	0.000	0.000	0.000
37	A	1013	ALA	0	0.003	0.007	50.921	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1014	ALA	0	-0.020	-0.005	52.674	0.004	0.004	0.000	0.000	0.000	0.000
39	A	1015	ALA	0	0.001	0.001	54.557	0.003	0.003	0.000	0.000	0.000	0.000
40	A	1016	ILE	0	0.032	0.011	54.173	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1017	LYS	1	0.942	0.990	56.345	0.069	0.069	0.000	0.000	0.000	0.000
42	A	1018	ALA	0	0.019	0.013	58.227	0.003	0.003	0.000	0.000	0.000	0.000
43	A	1019	GLN	0	-0.011	-0.009	60.423	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1020	PHE	0	0.016	-0.003	58.177	0.003	0.003	0.000	0.000	0.000	0.000
45	A	1021	GLU	-1	-0.903	-0.960	60.834	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	1022	LYS	1	0.874	0.945	64.194	0.055	0.055	0.000	0.000	0.000	0.000
47	A	1023	GLN	0	0.050	0.012	64.489	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1024	LEU	0	0.018	0.033	66.151	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1025	LEU	0	0.003	0.003	68.071	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1026	THR	0	-0.009	-0.021	70.326	0.002	0.002	0.000	0.000	0.000	0.000
51	A	1027	GLU	-1	-0.871	-0.940	70.174	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	1028	ARG	1	0.871	0.941	70.938	0.041	0.041	0.000	0.000	0.000	0.000
53	A	1029	THR	0	-0.047	-0.024	73.740	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1030	LEU	0	0.017	0.012	74.693	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1031	LYN	0	0.043	0.031	74.700	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1032	THR	0	-0.048	-0.029	77.621	0.001	0.001	0.000	0.000	0.000	0.000
57	A	1033	GLN	0	-0.014	-0.007	79.898	0.001	0.001	0.000	0.000	0.000	0.000
58	A	1034	ALA	0	0.004	0.008	80.993	0.001	0.001	0.000	0.000	0.000	0.000
59	A	1035	VAL	0	0.019	0.004	80.103	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1036	ASN	0	0.016	-0.007	83.091	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1037	LYS	1	0.871	0.944	85.459	0.028	0.028	0.000	0.000	0.000	0.000
62	A	1038	LEU	0	0.028	0.022	85.187	0.001	0.001	0.000	0.000	0.000	0.000
63	A	1039	ALA	0	0.014	0.003	87.105	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1040	GLU	-1	-0.857	-0.918	88.865	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	1041	ILE	0	-0.052	-0.037	91.102	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1042	MET	0	-0.059	-0.034	89.904	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1043	ASN	0	0.001	0.008	91.425	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1044	ARG	1	0.836	0.932	94.789	0.024	0.024	0.000	0.000	0.000	0.000
69	A	1045	LYS	1	0.982	0.995	97.416	0.020	0.020	0.000	0.000	0.000	0.000

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