FMO DATABASE

FMODB ID: R8638

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

Total energy (hartree)

FMO2-HF: Electronic energy	-689740.041815
FMO2-HF: Nuclear repulsion	651119.164726
FMO2-HF: Total energy	-38620.877089
FMO2-MP2: Total energy	-38731.468976

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.
11.285	18.693	3.829	-4.715	-6.524	-0.033

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 : 0.964 / q_NPA : 0.986

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	0.029	0.039	3.784	2.350	4.152	-0.029	-0.825	-0.949	0.002
4	A	20	PRO	0	-0.003	0.001	6.676	1.272	1.272	0.000	0.000	0.000	0.000
5	A	21	THR	0	-0.067	-0.039	9.459	0.933	0.933	0.000	0.000	0.000	0.000
6	A	22	PHE	0	0.036	0.015	11.816	0.241	0.241	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.868	0.940	12.580	19.244	19.244	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.006	0.007	16.119	0.605	0.605	0.000	0.000	0.000	0.000
9	A	25	SER	0	0.014	0.000	18.786	-0.582	-0.582	0.000	0.000	0.000	0.000
10	A	26	LEU	0	-0.007	-0.010	20.751	0.396	0.396	0.000	0.000	0.000	0.000
11	A	27	MET	0	0.004	0.002	23.812	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.831	-0.910	27.223	-9.636	-9.636	0.000	0.000	0.000	0.000
13	A	29	GLN	0	-0.080	-0.038	29.232	0.272	0.272	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.062	0.030	32.920	0.132	0.132	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.039	0.033	34.963	0.106	0.106	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.872	0.937	37.816	6.737	6.737	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.829	-0.918	40.265	-6.955	-6.955	0.000	0.000	0.000	0.000
18	A	34	GLY	0	-0.025	-0.005	40.960	0.148	0.148	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.018	-0.009	37.958	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.807	-0.896	34.210	-7.957	-7.957	0.000	0.000	0.000	0.000
21	A	37	VAL	0	-0.035	-0.015	30.489	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.018	-0.013	26.578	-0.159	-0.159	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.014	0.017	25.461	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	40	SER	0	0.024	-0.001	21.895	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	41	ILE	0	-0.018	-0.001	16.497	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	42	ARG	1	0.907	0.959	13.727	16.400	16.400	0.000	0.000	0.000	0.000
27	A	43	VAL	0	-0.014	-0.002	11.387	-0.374	-0.374	0.000	0.000	0.000	0.000
28	A	44	GLN	0	0.004	-0.013	8.961	1.701	1.701	0.000	0.000	0.000	0.000
29	A	45	GLY	0	0.042	0.002	6.023	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	46	GLU	-1	-0.924	-0.937	2.386	-25.451	-24.865	0.943	-0.705	-0.825	0.000
31	A	47	PRO	0	0.099	0.012	2.647	-10.799	-8.402	0.880	-1.713	-1.564	-0.019
32	A	48	LYS	1	0.968	1.001	5.737	16.517	16.517	0.000	0.000	0.000	0.000
33	A	49	PRO	0	-0.087	-0.038	8.185	0.487	0.487	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.061	0.039	10.355	1.232	1.232	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.010	-0.021	13.774	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	52	SER	0	-0.028	-0.010	16.338	0.778	0.778	0.000	0.000	0.000	0.000
37	A	53	TRP	0	0.081	0.029	19.805	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.056	-0.030	22.476	0.194	0.194	0.000	0.000	0.000	0.000
39	A	55	ARG	1	0.947	0.982	25.692	8.658	8.658	0.000	0.000	0.000	0.000
40	A	56	ASN	0	-0.006	-0.012	29.161	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	57	ARG	1	0.942	0.965	27.082	10.715	10.715	0.000	0.000	0.000	0.000
42	A	58	GLN	0	0.012	0.021	28.047	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.019	0.003	26.064	-0.116	-0.116	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.017	0.009	26.286	0.416	0.416	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.933	0.983	27.334	8.402	8.402	0.000	0.000	0.000	0.000
46	A	62	PRO	0	0.007	0.000	27.482	0.202	0.202	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.885	-0.962	29.932	-8.223	-8.223	0.000	0.000	0.000	0.000
48	A	64	GLN	0	0.055	0.019	32.452	-0.307	-0.307	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.821	0.906	34.360	7.991	7.991	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.912	0.960	29.979	8.972	8.972	0.000	0.000	0.000	0.000
51	A	67	PHE	0	-0.009	0.000	27.285	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.003	0.001	22.525	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.830	-0.910	22.905	-10.558	-10.558	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.954	-0.982	16.756	-15.249	-15.249	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.000	-0.001	19.198	0.382	0.382	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.898	-0.950	17.287	-13.188	-13.188	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.017	-0.009	14.984	0.155	0.155	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.013	0.001	13.839	-0.468	-0.468	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.068	-0.029	14.548	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	76	CYS	0	0.000	0.016	16.425	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.923	0.950	19.327	11.480	11.480	0.000	0.000	0.000	0.000
62	A	78	LEU	0	0.000	0.010	23.035	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	79	ARG	1	0.832	0.906	25.652	9.964	9.964	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.007	-0.002	29.041	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.020	-0.006	32.385	0.043	0.043	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.011	-0.012	35.500	0.088	0.088	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.029	-0.006	36.563	0.026	0.026	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.841	-0.936	37.874	-7.045	-7.045	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.917	0.937	38.725	6.550	6.550	0.000	0.000	0.000	0.000
70	A	86	GLY	0	-0.011	0.000	39.045	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.752	-0.856	34.467	-8.390	-8.390	0.000	0.000	0.000	0.000
72	A	88	ALA	0	-0.027	0.013	34.007	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	89	GLY	0	-0.032	-0.027	33.288	0.063	0.063	0.000	0.000	0.000	0.000
74	A	90	PHE	0	0.008	0.009	29.319	0.021	0.021	0.000	0.000	0.000	0.000
75	A	91	TYR	0	-0.015	-0.036	26.346	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.032	-0.021	21.681	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	93	CYS	0	-0.018	0.017	18.795	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.864	0.911	17.935	13.598	13.598	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.045	0.025	12.729	0.225	0.225	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.007	-0.010	12.130	-0.523	-0.523	0.000	0.000	0.000	0.000
81	A	97	ASN	0	0.019	-0.006	5.512	0.040	0.040	0.000	0.000	0.000	0.000
82	A	98	GLU	-1	-0.843	-0.936	6.392	-26.681	-26.681	0.000	0.000	0.000	0.000
83	A	99	TYR	0	-0.061	-0.018	2.795	-9.392	-6.769	2.035	-1.472	-3.186	-0.016
84	A	100	GLY	0	-0.001	-0.002	6.295	-0.433	-0.433	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.017	0.010	9.564	0.948	0.948	0.000	0.000	0.000	0.000
86	A	102	ARG	1	0.882	0.942	12.409	20.213	20.213	0.000	0.000	0.000	0.000
87	A	103	GLN	0	0.070	0.043	14.840	0.054	0.054	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.042	0.002	18.229	0.075	0.075	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.948	-0.991	20.877	-10.941	-10.941	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.024	0.031	24.505	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.935	0.978	27.564	8.477	8.477	0.000	0.000	0.000	0.000
92	A	108	LEU	0	0.001	0.012	31.108	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.972	-0.998	32.892	-7.936	-7.936	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.023	0.008	36.665	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.832	0.910	39.154	7.535	7.535	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.043	0.016	42.578	0.014	0.014	0.000	0.000	0.000	0.000

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