FMO DATABASE

FMODB ID: N9L7Q

Calculation Name: 5IEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IEU

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKX3

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-757672.741032
FMO2-HF: Nuclear repulsion	714511.179885
FMO2-HF: Total energy	-43161.561147
FMO2-MP2: Total energy	-43286.725394

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:46:LYS)

Summations of interaction energy for fragment #1(A:46: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.
-65.661	-58.894	2.149	-3.009	-5.907	0.009

Interaction energy analysis for fragmet #1(A:46: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 : 0.976

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

Sort

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	48	MET	0	-0.043	-0.021	2.767	3.658	6.519	0.105	-1.056	-1.910	-0.001
4	A	49	ARG	1	0.947	0.973	2.638	33.932	36.687	2.038	-1.533	-3.260	0.012
5	A	50	ILE	0	0.098	0.062	3.783	2.141	2.597	0.000	-0.106	-0.349	0.000
6	A	51	GLY	0	0.025	0.013	5.943	3.045	3.045	0.000	0.000	0.000	0.000
7	A	52	THR	0	-0.055	-0.044	7.470	2.514	2.514	0.000	0.000	0.000	0.000
8	A	53	MET	0	0.045	0.040	8.751	1.714	1.714	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.063	0.041	10.083	1.592	1.592	0.000	0.000	0.000	0.000
10	A	55	LYS	1	0.902	0.951	11.615	22.722	22.722	0.000	0.000	0.000	0.000
11	A	56	GLN	0	-0.060	-0.030	13.576	1.446	1.446	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.026	0.003	12.660	0.903	0.903	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.053	-0.021	15.928	0.864	0.864	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.847	-0.935	18.064	-13.032	-13.032	0.000	0.000	0.000	0.000
15	A	60	GLU	-1	-0.949	-0.962	17.952	-13.058	-13.058	0.000	0.000	0.000	0.000
16	A	61	VAL	0	-0.032	-0.009	19.787	0.605	0.605	0.000	0.000	0.000	0.000
17	A	62	ARG	1	0.779	0.880	21.000	13.733	13.733	0.000	0.000	0.000	0.000
18	A	63	ALA	0	-0.045	0.001	24.210	0.478	0.478	0.000	0.000	0.000	0.000
19	A	64	ALA	0	0.010	0.004	25.346	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	65	PRO	0	-0.057	0.012	27.159	0.186	0.186	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.040	-0.032	30.382	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.830	-0.900	33.623	-7.897	-7.897	0.000	0.000	0.000	0.000
23	A	68	GLU	-1	-0.859	-0.919	31.310	-8.924	-8.924	0.000	0.000	0.000	0.000
24	A	69	ALA	0	-0.071	-0.069	27.001	-0.239	-0.239	0.000	0.000	0.000	0.000
25	A	70	SER	0	0.002	-0.024	26.905	-0.297	-0.297	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.771	0.850	27.629	8.407	8.407	0.000	0.000	0.000	0.000
27	A	72	ASN	0	0.001	-0.026	25.377	-0.215	-0.215	0.000	0.000	0.000	0.000
28	A	73	ARG	1	0.963	1.007	22.315	10.840	10.840	0.000	0.000	0.000	0.000
29	A	74	LEU	0	0.032	0.008	21.652	-0.511	-0.511	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.926	0.974	21.235	9.632	9.632	0.000	0.000	0.000	0.000
31	A	76	ASP	-1	-0.889	-0.946	18.487	-13.393	-13.393	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.013	0.012	16.800	-0.655	-0.655	0.000	0.000	0.000	0.000
33	A	78	HIS	0	0.006	0.009	15.901	-0.780	-0.780	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.066	0.043	15.619	-0.680	-0.680	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.005	-0.016	12.533	-0.805	-0.805	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.065	-0.043	11.522	-0.970	-0.970	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.010	-0.003	10.647	-1.295	-1.295	0.000	0.000	0.000	0.000
38	A	83	ARG	1	0.903	0.969	11.011	15.175	15.175	0.000	0.000	0.000	0.000
39	A	84	GLU	-1	-1.013	-1.008	6.780	-24.520	-24.520	0.000	0.000	0.000	0.000
40	A	85	LEU	0	-0.057	-0.021	6.099	-3.437	-3.437	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.859	-0.928	8.051	-17.903	-17.903	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-1.002	-1.005	3.660	-36.321	-35.626	0.006	-0.314	-0.388	-0.002
43	A	88	GLY	0	-0.034	-0.035	6.951	-1.318	-1.318	0.000	0.000	0.000	0.000
44	A	89	LEU	0	-0.004	-0.001	8.024	-0.395	-0.395	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.026	-0.037	11.771	1.168	1.168	0.000	0.000	0.000	0.000
46	A	91	PRO	0	0.003	0.012	15.337	0.000	0.000	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.914	-0.934	14.890	-16.143	-16.143	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.058	0.038	11.780	0.192	0.192	0.000	0.000	0.000	0.000
49	A	94	ARG	1	0.783	0.888	15.557	12.718	12.718	0.000	0.000	0.000	0.000
50	A	95	GLU	-1	-0.901	-0.955	17.385	-12.335	-12.335	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.922	-0.970	12.769	-17.848	-17.848	0.000	0.000	0.000	0.000
52	A	97	LEU	0	-0.014	-0.013	14.628	0.524	0.524	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.898	-0.900	18.395	-10.057	-10.057	0.000	0.000	0.000	0.000
54	A	99	ARG	1	0.737	0.835	21.701	10.625	10.625	0.000	0.000	0.000	0.000
55	A	100	LEU	0	0.069	0.046	18.598	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	101	THR	0	-0.028	-0.019	20.971	-0.416	-0.416	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.065	-0.023	22.016	0.360	0.360	0.000	0.000	0.000	0.000
58	A	103	PRO	0	-0.005	0.017	24.383	0.113	0.113	0.000	0.000	0.000	0.000
59	A	104	PHE	0	-0.058	-0.035	27.333	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.011	-0.008	29.298	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.848	-0.942	31.788	-8.708	-8.708	0.000	0.000	0.000	0.000
62	A	107	ASP	-1	-0.902	-0.932	33.688	-7.647	-7.647	0.000	0.000	0.000	0.000
63	A	108	ALA	0	-0.025	-0.010	34.791	-0.206	-0.206	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.018	-0.002	35.190	0.152	0.152	0.000	0.000	0.000	0.000
65	A	110	PRO	0	-0.003	0.023	31.797	0.101	0.101	0.000	0.000	0.000	0.000
66	A	111	SER	0	-0.006	-0.014	34.788	0.096	0.096	0.000	0.000	0.000	0.000
67	A	112	ASP	-1	-0.810	-0.903	34.479	-8.197	-8.197	0.000	0.000	0.000	0.000
68	A	113	ALA	0	-0.008	-0.021	33.857	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.841	-0.929	31.497	-8.626	-8.626	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.049	0.022	29.245	-0.301	-0.301	0.000	0.000	0.000	0.000
71	A	116	ARG	1	0.890	0.937	28.829	7.917	7.917	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.024	-0.009	29.050	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	118	ALA	0	0.033	0.023	26.383	-0.287	-0.287	0.000	0.000	0.000	0.000
74	A	119	GLN	0	-0.027	-0.019	24.737	-0.260	-0.260	0.000	0.000	0.000	0.000
75	A	120	ALA	0	-0.001	-0.004	24.121	-0.458	-0.458	0.000	0.000	0.000	0.000
76	A	121	GLN	0	0.000	-0.006	23.107	-0.474	-0.474	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.028	0.018	18.450	-0.486	-0.486	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.006	0.008	19.501	-0.703	-0.703	0.000	0.000	0.000	0.000
79	A	124	GLY	0	0.021	0.015	20.004	-0.524	-0.524	0.000	0.000	0.000	0.000
80	A	125	TRP	0	0.003	0.008	14.537	-0.356	-0.356	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.012	-0.006	14.574	-0.963	-0.963	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.851	-0.943	15.236	-15.436	-15.436	0.000	0.000	0.000	0.000
83	A	128	GLY	0	-0.031	-0.019	17.043	-0.566	-0.566	0.000	0.000	0.000	0.000
84	A	129	LEU	0	0.010	0.015	11.895	-0.787	-0.787	0.000	0.000	0.000	0.000
85	A	130	PHE	0	-0.038	-0.008	11.612	-1.983	-1.983	0.000	0.000	0.000	0.000
86	A	131	HIS	0	-0.015	-0.026	12.804	-1.159	-1.159	0.000	0.000	0.000	0.000
87	A	132	GLY	0	0.010	0.016	14.769	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.020	0.006	8.121	-0.950	-0.950	0.000	0.000	0.000	0.000
89	A	134	GLN	0	-0.030	-0.008	10.873	-1.517	-1.517	0.000	0.000	0.000	0.000
90	A	135	THR	0	-0.043	-0.038	12.261	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.016	0.021	11.321	0.421	0.421	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.007	-0.011	6.670	-0.717	-0.717	0.000	0.000	0.000	0.000
93	A	138	PHE	0	0.011	0.002	10.801	0.230	0.230	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.027	0.014	13.914	0.802	0.802	0.000	0.000	0.000	0.000
95	A	140	GLN	0	-0.007	0.002	8.095	0.286	0.286	0.000	0.000	0.000	0.000
96	A	141	GLN	0	-0.030	-0.013	11.952	0.034	0.034	0.000	0.000	0.000	0.000
97	A	142	MET	0	-0.042	-0.023	13.361	1.415	1.415	0.000	0.000	0.000	0.000
98	A	143	ALA	0	-0.008	-0.002	16.187	0.932	0.932	0.000	0.000	0.000	0.000
99	A	144	ALA	0	0.044	0.020	14.345	0.750	0.750	0.000	0.000	0.000	0.000
100	A	145	ARG	1	0.924	0.972	16.392	15.265	15.265	0.000	0.000	0.000	0.000
101	A	146	ALA	0	-0.006	-0.013	18.547	0.754	0.754	0.000	0.000	0.000	0.000
102	A	147	GLN	0	-0.003	-0.012	18.418	0.065	0.065	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.021	0.009	16.838	0.485	0.485	0.000	0.000	0.000	0.000
104	A	149	GLN	0	-0.034	-0.009	21.099	0.159	0.159	0.000	0.000	0.000	0.000
105	A	150	GLN	0	-0.047	-0.023	24.271	0.763	0.763	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.058	-0.014	22.434	0.492	0.492	0.000	0.000	0.000	0.000
107	A	152	ARG	1	0.942	0.982	25.851	9.977	9.977	0.000	0.000	0.000	0.000
108	A	153	GLN	0	0.031	0.022	28.053	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:LYS)