FMO DATABASE

FMODB ID: 85Q6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-757942.724071
FMO2-HF: Nuclear repulsion	714782.483771
FMO2-HF: Total energy	-43160.2403
FMO2-MP2: Total energy	-43285.549133

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.
-67.991	-60.058	1.662	-3.261	-6.332	0.005

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 : 1.004 / q_NPA : 0.985

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	-0.028	-0.009	2.769	3.072	6.746	0.242	-1.443	-2.472	0.000
4	A	49	ARG	1	0.917	0.956	2.521	36.820	39.759	1.413	-1.298	-3.053	0.008
5	A	50	ILE	0	0.116	0.072	3.856	2.619	3.075	0.000	-0.108	-0.348	0.000
6	A	51	GLY	0	0.014	0.007	5.732	3.309	3.309	0.000	0.000	0.000	0.000
7	A	52	THR	0	-0.097	-0.053	7.146	3.171	3.171	0.000	0.000	0.000	0.000
8	A	53	MET	0	0.099	0.058	8.374	1.746	1.746	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.047	0.032	9.944	1.681	1.681	0.000	0.000	0.000	0.000
10	A	55	LYS	1	0.900	0.943	11.713	22.610	22.610	0.000	0.000	0.000	0.000
11	A	56	GLN	0	-0.046	-0.023	13.267	1.548	1.548	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.014	-0.004	12.724	0.935	0.935	0.000	0.000	0.000	0.000
13	A	58	LEU	0	-0.055	-0.017	15.686	0.971	0.971	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.936	-0.988	17.801	-13.803	-13.803	0.000	0.000	0.000	0.000
15	A	60	GLU	-1	-0.939	-0.965	17.295	-13.666	-13.666	0.000	0.000	0.000	0.000
16	A	61	VAL	0	-0.050	-0.016	19.599	0.631	0.631	0.000	0.000	0.000	0.000
17	A	62	ARG	1	0.862	0.946	21.646	13.547	13.547	0.000	0.000	0.000	0.000
18	A	63	ALA	0	-0.044	-0.002	23.963	0.496	0.496	0.000	0.000	0.000	0.000
19	A	64	ALA	0	0.035	0.009	25.203	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	65	PRO	0	-0.075	0.026	26.931	0.188	0.188	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.060	-0.043	30.191	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.833	-0.908	33.199	-7.970	-7.970	0.000	0.000	0.000	0.000
23	A	68	GLU	-1	-0.896	-0.925	31.035	-9.054	-9.054	0.000	0.000	0.000	0.000
24	A	69	ALA	0	-0.032	-0.055	27.787	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	70	SER	0	0.004	-0.056	26.800	-0.228	-0.228	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.829	0.909	27.510	8.518	8.518	0.000	0.000	0.000	0.000
27	A	72	ASN	0	-0.014	-0.019	25.331	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	73	ARG	1	0.943	0.983	22.875	10.448	10.448	0.000	0.000	0.000	0.000
29	A	74	LEU	0	0.045	0.014	21.518	-0.500	-0.500	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.951	0.982	21.150	9.844	9.844	0.000	0.000	0.000	0.000
31	A	76	ASP	-1	-0.900	-0.945	18.428	-13.531	-13.531	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.038	0.055	16.944	-0.672	-0.672	0.000	0.000	0.000	0.000
33	A	78	HIS	0	0.004	0.007	15.798	-0.830	-0.830	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.049	0.035	15.605	-0.682	-0.682	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.052	-0.071	12.231	-0.691	-0.691	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.058	-0.044	11.438	-1.051	-1.051	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.031	0.003	10.652	-1.329	-1.329	0.000	0.000	0.000	0.000
38	A	83	ARG	1	0.927	0.984	10.634	15.615	15.615	0.000	0.000	0.000	0.000
39	A	84	GLU	-1	-1.007	-1.008	6.771	-25.465	-25.465	0.000	0.000	0.000	0.000
40	A	85	LEU	0	-0.059	-0.023	6.213	-3.580	-3.580	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.875	-0.930	8.314	-18.421	-18.421	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-1.011	-1.009	3.469	-37.255	-36.391	0.007	-0.412	-0.459	-0.003
43	A	88	GLY	0	-0.039	-0.038	6.971	-1.205	-1.205	0.000	0.000	0.000	0.000
44	A	89	LEU	0	-0.010	0.012	8.254	-0.286	-0.286	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.019	-0.033	11.568	1.253	1.253	0.000	0.000	0.000	0.000
46	A	91	PRO	0	-0.010	-0.010	15.079	0.031	0.031	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.884	-0.922	14.870	-16.316	-16.316	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.052	0.033	12.482	0.259	0.259	0.000	0.000	0.000	0.000
49	A	94	ARG	1	0.875	0.951	15.835	12.379	12.379	0.000	0.000	0.000	0.000
50	A	95	GLU	-1	-0.994	-1.013	17.746	-13.648	-13.648	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.882	-0.964	12.876	-18.134	-18.134	0.000	0.000	0.000	0.000
52	A	97	LEU	0	-0.024	-0.014	15.303	0.518	0.518	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-1.019	-0.979	18.599	-10.335	-10.335	0.000	0.000	0.000	0.000
54	A	99	ARG	1	0.834	0.911	21.849	10.587	10.587	0.000	0.000	0.000	0.000
55	A	100	LEU	0	0.092	0.048	18.651	-0.286	-0.286	0.000	0.000	0.000	0.000
56	A	101	THR	0	-0.037	-0.017	21.050	-0.400	-0.400	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.043	-0.026	21.908	0.378	0.378	0.000	0.000	0.000	0.000
58	A	103	PRO	0	-0.040	0.014	24.395	0.140	0.140	0.000	0.000	0.000	0.000
59	A	104	PHE	0	-0.088	-0.046	27.234	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	105	ASN	0	0.004	-0.006	29.201	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	106	GLU	-1	-0.858	-0.953	31.737	-8.839	-8.839	0.000	0.000	0.000	0.000
62	A	107	ASP	-1	-0.901	-0.934	33.500	-7.708	-7.708	0.000	0.000	0.000	0.000
63	A	108	ALA	0	-0.035	-0.020	34.523	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.020	-0.007	35.159	0.156	0.156	0.000	0.000	0.000	0.000
65	A	110	PRO	0	0.003	0.021	31.668	0.101	0.101	0.000	0.000	0.000	0.000
66	A	111	SER	0	0.005	-0.006	34.725	0.137	0.137	0.000	0.000	0.000	0.000
67	A	112	ASP	-1	-0.887	-0.947	34.380	-8.272	-8.272	0.000	0.000	0.000	0.000
68	A	113	ALA	0	-0.030	-0.030	33.733	-0.217	-0.217	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.843	-0.936	31.466	-8.829	-8.829	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.077	0.039	29.247	-0.305	-0.305	0.000	0.000	0.000	0.000
71	A	116	ARG	1	0.941	0.981	28.717	8.086	8.086	0.000	0.000	0.000	0.000
72	A	117	ILE	0	-0.018	-0.012	28.930	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	118	ALA	0	0.033	0.021	26.265	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	119	GLN	0	-0.008	-0.011	24.608	-0.462	-0.462	0.000	0.000	0.000	0.000
75	A	120	ALA	0	0.014	0.006	23.993	-0.459	-0.459	0.000	0.000	0.000	0.000
76	A	121	GLN	0	0.004	-0.002	23.046	-0.503	-0.503	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.026	0.013	18.456	-0.467	-0.467	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.005	0.008	19.394	-0.739	-0.739	0.000	0.000	0.000	0.000
79	A	124	GLY	0	0.023	0.015	19.870	-0.530	-0.530	0.000	0.000	0.000	0.000
80	A	125	TRP	0	0.025	0.017	14.374	-0.339	-0.339	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.009	-0.004	14.500	-0.972	-0.972	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.887	-0.966	15.101	-15.716	-15.716	0.000	0.000	0.000	0.000
83	A	128	GLY	0	-0.025	-0.020	16.930	-0.570	-0.570	0.000	0.000	0.000	0.000
84	A	129	LEU	0	0.001	0.007	11.988	-0.813	-0.813	0.000	0.000	0.000	0.000
85	A	130	PHE	0	-0.035	-0.002	11.871	-1.998	-1.998	0.000	0.000	0.000	0.000
86	A	131	HIS	0	-0.014	-0.025	12.793	-1.123	-1.123	0.000	0.000	0.000	0.000
87	A	132	GLY	0	0.017	0.016	14.583	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.023	0.011	8.034	-0.874	-0.874	0.000	0.000	0.000	0.000
89	A	134	GLN	0	-0.020	-0.013	10.740	-1.166	-1.166	0.000	0.000	0.000	0.000
90	A	135	THR	0	-0.085	-0.042	12.249	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.044	0.032	11.017	0.452	0.452	0.000	0.000	0.000	0.000
92	A	137	LEU	0	0.013	-0.009	6.667	-0.620	-0.620	0.000	0.000	0.000	0.000
93	A	138	PHE	0	0.012	0.000	10.744	0.260	0.260	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.016	0.010	14.160	0.840	0.840	0.000	0.000	0.000	0.000
95	A	140	GLN	0	-0.011	0.000	8.038	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	141	GLN	0	-0.010	-0.003	12.378	-0.393	-0.393	0.000	0.000	0.000	0.000
97	A	142	MET	0	-0.061	-0.031	13.546	1.430	1.430	0.000	0.000	0.000	0.000
98	A	143	ALA	0	-0.001	0.003	16.065	0.939	0.939	0.000	0.000	0.000	0.000
99	A	144	ALA	0	0.047	0.022	14.223	0.742	0.742	0.000	0.000	0.000	0.000
100	A	145	ARG	1	0.928	0.975	16.292	15.582	15.582	0.000	0.000	0.000	0.000
101	A	146	ALA	0	0.013	-0.004	18.635	0.736	0.736	0.000	0.000	0.000	0.000
102	A	147	GLN	0	-0.004	-0.015	18.291	0.094	0.094	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.028	0.013	17.574	0.477	0.477	0.000	0.000	0.000	0.000
104	A	149	GLN	0	-0.058	-0.024	21.335	0.399	0.399	0.000	0.000	0.000	0.000
105	A	150	GLN	0	-0.051	-0.024	24.280	0.792	0.792	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.068	-0.017	22.603	0.424	0.424	0.000	0.000	0.000	0.000
107	A	152	ARG	1	0.946	0.987	26.146	9.959	9.959	0.000	0.000	0.000	0.000
108	A	153	GLN	0	0.028	0.016	28.367	0.086	0.086	0.000	0.000	0.000	0.000

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