FMO DATABASE

FMODB ID: JLVR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-760801.210591
FMO2-HF: Nuclear repulsion	717638.916961
FMO2-HF: Total energy	-43162.29363
FMO2-MP2: Total energy	-43287.396924

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.
-87.789	-83.005	14.28	-9.094	-9.972	-0.018

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 : 1.037 / q_NPA : 1.017

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	-0.022	-0.011	2.633	4.346	6.593	0.119	-0.833	-1.534	0.000
4	A	49	ARG	1	0.916	0.947	1.994	25.724	23.867	12.108	-4.988	-5.263	0.027
5	A	50	ILE	0	0.112	0.066	3.249	2.363	2.952	0.008	-0.146	-0.451	-0.001
6	A	51	GLY	0	0.029	0.017	5.765	3.295	3.295	0.000	0.000	0.000	0.000
7	A	52	THR	0	-0.054	-0.055	8.034	2.761	2.761	0.000	0.000	0.000	0.000
8	A	53	MET	0	0.010	0.024	8.251	2.106	2.106	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.030	0.013	9.651	1.635	1.635	0.000	0.000	0.000	0.000
10	A	55	LYS	1	0.912	0.961	11.661	23.584	23.584	0.000	0.000	0.000	0.000
11	A	56	GLN	0	-0.076	-0.039	13.131	1.529	1.529	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.042	0.010	12.150	0.954	0.954	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.034	-0.006	15.519	0.831	0.831	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.824	-0.916	17.581	-13.013	-13.013	0.000	0.000	0.000	0.000
15	A	60	GLU	-1	-0.891	-0.919	17.430	-13.214	-13.214	0.000	0.000	0.000	0.000
16	A	61	VAL	0	-0.015	-0.003	19.298	0.559	0.559	0.000	0.000	0.000	0.000
17	A	62	ARG	1	0.754	0.857	20.764	14.005	14.005	0.000	0.000	0.000	0.000
18	A	63	ALA	0	-0.053	-0.013	23.573	0.493	0.493	0.000	0.000	0.000	0.000
19	A	64	ALA	0	0.006	0.008	24.963	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	65	PRO	0	-0.042	0.003	26.758	0.225	0.225	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.033	-0.032	29.805	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.847	-0.913	32.845	-7.943	-7.943	0.000	0.000	0.000	0.000
23	A	68	GLU	-1	-0.880	-0.924	30.560	-9.178	-9.178	0.000	0.000	0.000	0.000
24	A	69	ALA	0	-0.078	-0.043	26.343	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	70	SER	0	0.007	-0.044	26.457	-0.361	-0.361	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.790	0.874	26.610	8.450	8.450	0.000	0.000	0.000	0.000
27	A	72	ASN	0	0.005	-0.012	24.821	-0.350	-0.350	0.000	0.000	0.000	0.000
28	A	73	ARG	1	0.899	0.959	20.770	11.394	11.394	0.000	0.000	0.000	0.000
29	A	74	LEU	0	0.037	0.012	20.999	-0.526	-0.526	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.928	0.983	20.525	9.723	9.723	0.000	0.000	0.000	0.000
31	A	76	ASP	-1	-0.838	-0.918	17.647	-13.956	-13.956	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.014	0.030	16.164	-0.723	-0.723	0.000	0.000	0.000	0.000
33	A	78	HIS	0	-0.004	0.007	15.474	-0.863	-0.863	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.056	0.037	15.250	-0.765	-0.765	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.041	-0.043	11.901	-0.779	-0.779	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.067	-0.049	11.092	-1.165	-1.165	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.010	0.008	10.407	-1.337	-1.337	0.000	0.000	0.000	0.000
38	A	83	ARG	1	0.873	0.934	10.305	14.711	14.711	0.000	0.000	0.000	0.000
39	A	84	GLU	-1	-0.991	-0.994	6.342	-25.742	-25.742	0.000	0.000	0.000	0.000
40	A	85	LEU	0	-0.041	-0.024	5.548	-4.148	-4.148	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.873	-0.949	7.802	-18.600	-18.600	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.954	-0.970	2.233	-51.333	-47.528	2.045	-3.127	-2.724	-0.044
43	A	88	GLY	0	-0.025	-0.031	5.954	-1.529	-1.529	0.000	0.000	0.000	0.000
44	A	89	LEU	0	-0.034	-0.005	7.779	0.821	0.821	0.000	0.000	0.000	0.000
45	A	90	ALA	0	0.014	-0.011	10.897	1.377	1.377	0.000	0.000	0.000	0.000
46	A	91	PRO	0	-0.027	-0.019	14.197	0.186	0.186	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.937	-0.961	14.301	-16.752	-16.752	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.072	0.053	11.068	0.264	0.264	0.000	0.000	0.000	0.000
49	A	94	ARG	1	0.770	0.880	15.029	12.901	12.901	0.000	0.000	0.000	0.000
50	A	95	GLU	-1	-0.872	-0.934	17.041	-12.271	-12.271	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.952	-0.976	12.833	-18.232	-18.232	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.021	-0.004	14.214	0.587	0.587	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.867	-0.872	18.037	-10.230	-10.230	0.000	0.000	0.000	0.000
54	A	99	ARG	1	0.724	0.821	21.180	10.983	10.983	0.000	0.000	0.000	0.000
55	A	100	LEU	0	0.016	0.006	17.711	-0.262	-0.262	0.000	0.000	0.000	0.000
56	A	101	THR	0	-0.015	-0.008	20.443	-0.365	-0.365	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.025	0.004	21.668	0.316	0.316	0.000	0.000	0.000	0.000
58	A	103	PRO	0	-0.011	0.007	23.884	0.123	0.123	0.000	0.000	0.000	0.000
59	A	104	PHE	0	-0.086	-0.052	26.907	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.016	-0.013	28.818	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.845	-0.938	31.346	-8.810	-8.810	0.000	0.000	0.000	0.000
62	A	107	ASP	-1	-0.897	-0.930	33.180	-7.779	-7.779	0.000	0.000	0.000	0.000
63	A	108	ALA	0	-0.019	0.002	34.242	-0.211	-0.211	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.012	-0.015	34.885	0.154	0.154	0.000	0.000	0.000	0.000
65	A	110	PRO	0	-0.013	0.016	31.449	0.082	0.082	0.000	0.000	0.000	0.000
66	A	111	SER	0	0.011	0.003	34.139	0.161	0.161	0.000	0.000	0.000	0.000
67	A	112	ASP	-1	-0.798	-0.905	33.567	-8.401	-8.401	0.000	0.000	0.000	0.000
68	A	113	ALA	0	-0.001	-0.008	32.996	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.800	-0.905	30.506	-8.842	-8.842	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.041	0.017	28.540	-0.311	-0.311	0.000	0.000	0.000	0.000
71	A	116	ARG	1	0.875	0.924	28.125	7.964	7.964	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.032	-0.011	28.592	-0.262	-0.262	0.000	0.000	0.000	0.000
73	A	118	ALA	0	0.022	0.015	25.532	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	119	GLN	0	-0.024	-0.022	24.171	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	120	ALA	0	-0.003	-0.003	23.687	-0.459	-0.459	0.000	0.000	0.000	0.000
76	A	121	GLN	0	-0.009	-0.011	22.920	-0.505	-0.505	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.013	0.013	18.056	-0.485	-0.485	0.000	0.000	0.000	0.000
78	A	123	VAL	0	-0.001	0.002	19.063	-0.723	-0.723	0.000	0.000	0.000	0.000
79	A	124	GLY	0	-0.004	-0.003	19.553	-0.592	-0.592	0.000	0.000	0.000	0.000
80	A	125	TRP	0	-0.007	-0.010	14.510	-0.277	-0.277	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.011	0.006	14.043	-0.974	-0.974	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.824	-0.917	15.053	-15.555	-15.555	0.000	0.000	0.000	0.000
83	A	128	GLY	0	-0.011	0.000	16.941	-0.614	-0.614	0.000	0.000	0.000	0.000
84	A	129	LEU	0	0.023	0.019	11.953	-0.776	-0.776	0.000	0.000	0.000	0.000
85	A	130	PHE	0	-0.032	-0.005	11.268	-1.904	-1.904	0.000	0.000	0.000	0.000
86	A	131	HIS	0	-0.032	-0.035	12.893	-1.085	-1.085	0.000	0.000	0.000	0.000
87	A	132	GLY	0	0.026	0.034	14.806	0.041	0.041	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.009	0.002	8.189	-1.005	-1.005	0.000	0.000	0.000	0.000
89	A	134	GLN	0	-0.034	-0.018	10.933	-1.584	-1.584	0.000	0.000	0.000	0.000
90	A	135	THR	0	-0.037	-0.041	12.406	0.042	0.042	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.028	0.024	11.737	0.418	0.418	0.000	0.000	0.000	0.000
92	A	137	LEU	0	-0.003	-0.005	7.030	-0.689	-0.689	0.000	0.000	0.000	0.000
93	A	138	PHE	0	0.013	0.006	10.932	0.373	0.373	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.013	0.003	14.133	0.798	0.798	0.000	0.000	0.000	0.000
95	A	140	GLN	0	0.003	0.003	8.474	0.187	0.187	0.000	0.000	0.000	0.000
96	A	141	GLN	0	-0.021	-0.013	12.487	0.685	0.685	0.000	0.000	0.000	0.000
97	A	142	MET	0	-0.042	-0.027	13.837	1.398	1.398	0.000	0.000	0.000	0.000
98	A	143	ALA	0	0.011	0.017	16.395	0.993	0.993	0.000	0.000	0.000	0.000
99	A	144	ALA	0	0.040	0.021	14.699	0.792	0.792	0.000	0.000	0.000	0.000
100	A	145	ARG	1	0.908	0.949	16.765	15.189	15.189	0.000	0.000	0.000	0.000
101	A	146	ALA	0	0.013	0.002	18.953	0.831	0.831	0.000	0.000	0.000	0.000
102	A	147	GLN	0	-0.018	-0.004	18.308	0.095	0.095	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.021	0.005	16.961	0.621	0.621	0.000	0.000	0.000	0.000
104	A	149	GLN	0	-0.001	-0.003	21.336	0.221	0.221	0.000	0.000	0.000	0.000
105	A	150	GLN	0	-0.048	-0.019	24.385	0.917	0.917	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.046	-0.012	22.293	0.442	0.442	0.000	0.000	0.000	0.000
107	A	152	ARG	1	0.934	0.976	26.011	10.009	10.009	0.000	0.000	0.000	0.000
108	A	153	GLN	0	-0.015	-0.001	28.225	0.333	0.333	0.000	0.000	0.000	0.000

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