FMO DATABASE

FMODB ID: KGJ13

Calculation Name: 1U2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U2H

Chain ID: A

ChEMBL ID:

UniProt ID: Q15772

Base Structure: X-ray

Registration Date: 2023-09-23

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-690118.956046
FMO2-HF: Nuclear repulsion	651497.327717
FMO2-HF: Total energy	-38621.628329
FMO2-MP2: Total energy	-38732.192951

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:17:LYS)

Summations of interaction energy for fragment #1(A:17:LYS)

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.
3.128	12.238	8.095	-7.298	-9.908	-0.055

Interaction energy analysis for fragmet #1(A:17:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 1.013

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	19	PRO	0	0.034	0.037	3.874	1.627	4.199	-0.018	-1.411	-1.143	0.006
4	A	20	PRO	0	-0.015	0.000	6.842	1.348	1.348	0.000	0.000	0.000	0.000
5	A	21	THR	0	-0.084	-0.046	9.686	0.889	0.889	0.000	0.000	0.000	0.000
6	A	22	PHE	0	0.042	0.013	12.096	0.177	0.177	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.871	0.932	12.577	20.190	20.190	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.030	0.025	16.159	0.652	0.652	0.000	0.000	0.000	0.000
9	A	25	SER	0	0.009	-0.003	18.703	-0.634	-0.634	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.003	-0.010	20.751	0.388	0.388	0.000	0.000	0.000	0.000
11	A	27	MET	0	-0.010	-0.002	23.955	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.814	-0.911	27.424	-9.692	-9.692	0.000	0.000	0.000	0.000
13	A	29	GLN	0	-0.067	-0.033	28.799	0.315	0.315	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.020	-0.007	33.144	0.136	0.136	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.024	0.042	35.157	0.152	0.152	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.883	0.930	37.995	6.775	6.775	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.705	-0.814	40.223	-6.847	-6.847	0.000	0.000	0.000	0.000
18	A	34	GLY	0	-0.022	0.000	41.342	0.112	0.112	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.018	-0.008	38.388	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.811	-0.895	34.437	-8.051	-8.051	0.000	0.000	0.000	0.000
21	A	37	VAL	0	-0.042	-0.028	31.160	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.014	-0.006	27.002	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.005	0.019	25.768	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	40	SER	0	0.029	0.006	22.074	-0.163	-0.163	0.000	0.000	0.000	0.000
25	A	41	ILE	0	-0.029	-0.008	16.733	0.015	0.015	0.000	0.000	0.000	0.000
26	A	42	ARG	1	0.866	0.918	13.407	17.104	17.104	0.000	0.000	0.000	0.000
27	A	43	VAL	0	0.005	0.012	11.610	-0.543	-0.543	0.000	0.000	0.000	0.000
28	A	44	GLN	0	0.015	-0.009	9.186	1.695	1.695	0.000	0.000	0.000	0.000
29	A	45	GLY	0	0.028	0.005	6.245	0.313	0.313	0.000	0.000	0.000	0.000
30	A	46	GLU	-1	-0.924	-0.955	2.336	-30.343	-29.293	1.602	-1.184	-1.467	-0.005
31	A	47	PRO	0	0.122	0.044	2.459	-11.229	-8.925	1.989	-2.250	-2.043	-0.025
32	A	48	LYS	1	0.799	0.905	5.498	17.305	17.305	0.000	0.000	0.000	0.000
33	A	49	PRO	0	-0.068	-0.021	7.865	0.953	0.953	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.057	0.039	10.249	1.374	1.374	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.009	-0.012	13.657	-0.263	-0.263	0.000	0.000	0.000	0.000
36	A	52	SER	0	-0.034	-0.015	16.263	0.738	0.738	0.000	0.000	0.000	0.000
37	A	53	TRP	0	0.077	0.026	19.734	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.041	-0.020	22.536	0.157	0.157	0.000	0.000	0.000	0.000
39	A	55	ARG	1	0.930	0.972	25.970	8.666	8.666	0.000	0.000	0.000	0.000
40	A	56	ASN	0	-0.012	-0.020	29.493	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	ARG	1	0.824	0.875	26.502	10.959	10.959	0.000	0.000	0.000	0.000
42	A	58	GLN	0	0.022	0.026	27.884	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.006	-0.009	25.894	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	60	VAL	0	-0.003	0.003	26.381	0.387	0.387	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.911	0.961	27.395	8.522	8.522	0.000	0.000	0.000	0.000
46	A	62	PRO	0	0.006	0.012	27.543	0.179	0.179	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.836	-0.930	29.945	-8.317	-8.317	0.000	0.000	0.000	0.000
48	A	64	GLN	0	0.061	0.016	32.590	-0.327	-0.327	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.789	0.885	34.875	8.069	8.069	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.857	0.926	30.545	8.638	8.638	0.000	0.000	0.000	0.000
51	A	67	PHE	0	-0.001	0.014	27.613	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	68	ALA	0	0.016	0.003	22.808	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.765	-0.850	22.462	-10.815	-10.815	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.811	-0.911	16.097	-16.397	-16.397	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.003	0.004	18.578	0.496	0.496	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.879	-0.938	17.059	-13.380	-13.380	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.027	0.004	14.920	0.082	0.082	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.028	0.019	13.881	-0.645	-0.645	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.056	-0.022	14.537	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	76	CYS	0	-0.022	0.001	16.319	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.810	0.872	19.108	11.847	11.847	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.005	0.013	22.728	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	79	ARG	1	0.835	0.903	25.568	10.081	10.081	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.005	-0.010	29.003	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.012	0.004	32.525	0.011	0.011	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.019	-0.002	35.682	0.095	0.095	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.032	0.003	36.755	0.021	0.021	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.866	-0.937	38.077	-7.221	-7.221	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.815	0.858	38.763	6.527	6.527	0.000	0.000	0.000	0.000
70	A	86	GLY	0	0.005	0.013	39.209	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.742	-0.855	34.499	-8.477	-8.477	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.002	0.026	34.210	-0.313	-0.313	0.000	0.000	0.000	0.000
73	A	89	GLY	0	-0.001	0.000	33.762	0.084	0.084	0.000	0.000	0.000	0.000
74	A	90	PHE	0	0.011	0.003	29.584	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	91	TYR	0	-0.008	-0.041	26.839	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.036	-0.039	22.223	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	93	CYS	0	-0.045	-0.009	19.643	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.898	0.937	17.867	13.704	13.704	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.026	0.006	12.849	0.202	0.202	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.004	-0.014	11.975	-0.564	-0.564	0.000	0.000	0.000	0.000
81	A	97	ASN	0	0.000	-0.019	5.409	0.377	0.377	0.000	0.000	0.000	0.000
82	A	98	GLU	-1	-0.815	-0.918	6.025	-28.194	-28.194	0.000	0.000	0.000	0.000
83	A	99	TYR	0	-0.036	-0.013	2.664	-13.195	-10.011	4.522	-2.453	-5.255	-0.031
84	A	100	GLY	0	-0.003	-0.005	6.176	0.031	0.031	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.019	0.011	9.602	0.990	0.990	0.000	0.000	0.000	0.000
86	A	102	ARG	1	0.888	0.947	12.650	20.718	20.718	0.000	0.000	0.000	0.000
87	A	103	GLN	0	0.042	0.020	15.056	0.279	0.279	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.050	0.013	18.326	0.006	0.006	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.798	-0.858	20.942	-11.330	-11.330	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.019	0.037	24.627	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.810	0.886	27.807	8.496	8.496	0.000	0.000	0.000	0.000
92	A	108	LEU	0	0.000	0.016	31.387	0.018	0.018	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.820	-0.885	33.272	-7.776	-7.776	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.002	-0.012	36.987	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.875	0.924	39.323	7.590	7.590	0.000	0.000	0.000	0.000
96	A	112	GLY	0	-0.009	-0.029	42.664	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LYS)