FMO DATABASE

FMODB ID: Z69RN

Calculation Name: 1I8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8K

Chain ID: A

ChEMBL ID:

UniProt ID: P18529

Base Structure: X-ray

Registration Date: 2023-06-26

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-799891.22689
FMO2-HF: Nuclear repulsion	758365.10424
FMO2-HF: Total energy	-41526.12265
FMO2-MP2: Total energy	-41644.839473

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:1:ASP)

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

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.
107.782	113.155	2.077	-2.838	-4.614	0.026

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / 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	3	GLU	-1	-0.904	-0.924	3.852	28.695	30.330	-0.015	-0.678	-0.943	0.004
4	A	4	LEU	0	0.019	-0.007	5.750	-3.157	-3.157	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.030	-0.025	9.355	-0.634	-0.634	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.006	-0.026	11.982	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.055	-0.006	15.398	-0.571	-0.571	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.029	0.007	18.895	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.070	0.032	19.477	0.413	0.413	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.017	-0.010	20.424	0.064	0.064	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.045	-0.020	23.965	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.031	-0.030	27.078	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.030	30.576	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.033	0.034	33.202	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.009	-0.018	35.567	0.144	0.144	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.023	-0.016	36.223	-0.246	-0.246	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.897	-0.943	34.246	8.507	8.507	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.799	0.900	29.307	-9.792	-9.792	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.007	0.008	26.541	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.069	-0.061	24.304	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.020	0.009	19.515	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.805	0.863	19.188	-14.322	-14.322	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.033	-0.005	13.259	0.276	0.276	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.023	0.013	13.652	-0.495	-0.495	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.025	-0.011	8.850	0.532	0.532	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.013	-0.001	5.471	-1.185	-1.185	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.017	-0.018	5.857	-1.625	-1.625	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.879	-0.931	8.845	19.974	19.974	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.054	-0.032	8.627	2.693	2.693	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.896	-0.947	11.235	16.890	16.890	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.810	-0.886	14.833	15.308	15.308	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.851	-0.910	12.468	19.123	19.123	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.053	-0.030	11.995	1.854	1.854	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.063	-0.035	13.269	-2.665	-2.665	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.019	-0.010	15.309	0.857	0.857	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.009	0.006	15.462	-0.443	-0.443	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.029	0.015	19.599	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.032	-0.028	20.018	0.640	0.640	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.892	0.939	23.333	-11.107	-11.107	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.015	-0.011	25.862	0.268	0.268	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.011	0.004	26.279	-0.404	-0.404	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.937	-0.956	26.064	11.123	11.123	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.010	-0.001	22.069	0.484	0.484	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.019	-0.006	17.811	-0.481	-0.481	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.892	0.970	20.668	-11.284	-11.284	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.015	-0.012	18.209	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.067	-0.034	20.985	-0.743	-0.743	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.018	-0.012	19.686	-0.620	-0.620	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.033	-0.010	18.162	0.442	0.442	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.823	-0.868	15.471	17.675	17.675	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.018	0.014	17.664	-0.883	-0.883	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.053	-0.009	19.275	-0.602	-0.602	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.003	0.010	21.009	-0.867	-0.867	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	-0.001	22.737	0.447	0.447	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.901	0.952	21.796	-13.688	-13.688	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.000	-0.010	25.391	-0.374	-0.374	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.012	-0.014	29.090	0.084	0.084	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.022	0.003	25.925	-0.166	-0.166	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.001	-0.004	29.370	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.022	-0.006	30.318	0.160	0.160	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.737	0.855	30.889	-9.689	-9.689	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.007	0.006	25.627	0.119	0.119	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.037	-0.028	25.851	-0.295	-0.295	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.026	-0.025	20.664	0.189	0.189	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.045	-0.017	21.551	-0.543	-0.543	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.025	0.012	19.801	0.492	0.492	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.032	-0.043	17.919	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.067	0.041	15.253	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.011	-0.014	12.050	1.133	1.133	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.866	-0.893	13.806	15.593	15.593	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.034	0.029	13.573	-0.811	-0.811	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.045	-0.031	17.530	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.018	0.015	20.181	-0.132	-0.132	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.011	-0.022	21.949	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.027	-0.004	25.704	0.048	0.048	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.771	-0.864	28.585	9.589	9.589	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.097	-0.066	31.999	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.025	0.011	30.425	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.004	-0.004	32.855	-0.370	-0.370	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.037	0.003	33.353	0.258	0.258	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.838	-0.908	33.012	9.488	9.488	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.761	-0.848	29.202	10.503	10.503	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	0.015	28.464	0.402	0.402	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.011	-0.006	26.391	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.903	-0.942	21.168	13.484	13.484	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.034	-0.042	20.594	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.004	0.014	15.403	0.424	0.424	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.001	-0.013	9.809	1.089	1.089	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.013	0.010	5.352	-5.001	-5.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.039	-0.081	9.202	1.943	1.943	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.014	0.049	8.514	0.363	0.363	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.088	-0.057	5.420	3.019	3.019	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.028	0.007	6.504	-0.445	-0.445	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.013	-0.009	2.644	-7.304	-3.954	2.089	-2.094	-3.346	0.022
95	A	96	LEU	0	-0.006	0.010	4.450	-0.196	-0.156	-0.001	-0.013	-0.026	0.000
96	A	97	THR	0	-0.043	-0.035	3.695	0.533	0.881	0.004	-0.053	-0.299	0.000
97	A	98	PHE	0	0.020	0.002	6.737	-3.381	-3.381	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.051	0.035	9.570	1.857	1.857	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.099	-0.073	11.962	-0.527	-0.527	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.034	0.020	13.730	-1.018	-1.018	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.071	-0.042	17.098	0.170	0.170	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.836	0.911	20.260	-11.785	-11.785	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.009	-0.007	23.547	-0.219	-0.219	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.810	-0.885	26.806	10.633	10.633	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.049	-0.030	30.455	-0.273	-0.273	0.000	0.000	0.000	0.000

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