FMO DATABASE

FMODB ID: 9G582

Calculation Name: 1IIB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IIB

Chain ID: A

ChEMBL ID:

UniProt ID: P69795

Base Structure: X-ray

Registration Date: 2023-06-21

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-740288.551948
FMO2-HF: Nuclear repulsion	701979.332469
FMO2-HF: Total energy	-38309.219478
FMO2-MP2: Total energy	-38421.779156

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-173.206	-168.677	33.692	-15.989	-22.231	-0.216

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.887

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	5	HIS	0	0.056	0.034	3.715	-6.696	-5.172	-0.002	-0.745	-0.777	0.001
4	A	6	ILE	0	0.010	0.005	6.154	4.236	4.236	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.037	-0.031	8.210	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.001	-0.005	11.448	1.554	1.554	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.012	0.006	14.541	0.079	0.079	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.010	-0.029	18.038	0.679	0.679	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.098	0.067	21.358	-0.398	-0.398	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.007	0.009	22.592	0.194	0.194	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.050	0.028	20.115	-0.750	-0.750	0.000	0.000	0.000	0.000
12	A	14	MET	0	0.021	0.019	19.084	-1.099	-1.099	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.034	-0.001	19.104	-0.587	-0.587	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.010	0.001	15.974	-0.693	-0.693	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.021	0.001	14.827	-1.654	-1.654	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.029	-0.004	14.237	-1.502	-1.502	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.035	0.024	14.274	-1.054	-1.054	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.041	0.018	9.496	-1.442	-1.442	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.085	-0.050	9.911	-2.844	-2.844	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.941	0.975	10.743	17.014	17.014	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.030	-0.006	9.240	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.841	0.913	5.928	32.072	32.072	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.006	0.010	6.225	-4.551	-4.551	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.020	-0.030	8.562	0.189	0.189	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.002	-0.009	4.564	1.313	1.368	-0.001	-0.003	-0.050	0.000
26	A	28	GLU	-1	-0.796	-0.888	1.804	-135.792	-134.070	11.818	-7.959	-5.581	-0.102
27	A	29	LYS	1	0.868	0.953	4.749	28.449	28.489	-0.001	-0.004	-0.035	0.000
28	A	30	TYR	0	-0.091	-0.050	7.382	5.319	5.319	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.911	-0.943	5.159	-31.245	-31.245	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.011	0.004	4.971	-0.340	-0.089	-0.001	-0.031	-0.218	0.000
31	A	33	PRO	0	0.035	0.013	2.071	-22.008	-20.500	5.100	-3.068	-3.541	-0.025
32	A	34	VAL	0	-0.052	-0.042	2.200	11.641	10.196	7.795	-1.036	-5.314	-0.038
33	A	35	ILE	0	0.015	0.011	2.045	-35.676	-34.974	8.981	-3.098	-6.585	-0.052
34	A	36	ILE	0	-0.015	-0.009	4.097	6.609	6.781	0.003	-0.045	-0.130	0.000
35	A	37	GLU	-1	-0.824	-0.899	7.393	-34.289	-34.289	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.005	-0.011	10.674	1.027	1.027	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.002	0.002	12.299	0.294	0.294	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.040	0.022	17.258	0.147	0.147	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.810	-0.934	20.190	-13.243	-13.243	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.028	-0.015	22.007	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.001	0.011	18.874	0.181	0.181	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.019	0.010	18.188	-0.702	-0.702	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.021	-0.007	18.504	-0.386	-0.386	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.824	-0.877	17.780	-15.843	-15.843	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.839	0.892	14.101	16.694	16.694	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.029	0.013	13.933	-1.188	-1.188	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.024	-0.030	14.824	-0.403	-0.403	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.053	-0.027	11.493	0.054	0.054	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.013	0.024	9.902	-1.744	-1.744	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.813	-0.888	6.676	-26.548	-26.548	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.033	-0.026	9.736	1.364	1.364	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.017	0.009	11.725	-1.256	-1.256	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.015	-0.014	12.696	0.718	0.718	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.031	0.017	15.932	-0.218	-0.218	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.046	0.015	19.422	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.005	-0.007	21.002	0.559	0.559	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.001	0.002	22.585	0.244	0.244	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.004	0.002	21.197	0.420	0.420	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.004	0.011	24.583	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.018	0.003	25.589	0.052	0.052	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.032	0.022	24.804	0.047	0.047	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.033	0.004	22.047	-0.170	-0.170	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.014	-0.005	24.398	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.964	-0.984	26.535	-10.233	-10.233	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.028	-0.005	20.090	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.041	-0.027	21.840	0.145	0.145	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.931	0.967	23.090	10.143	10.143	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.036	0.004	22.383	0.137	0.137	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.041	-0.011	17.257	-0.339	-0.339	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.020	0.011	19.750	-0.422	-0.422	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.034	-0.020	17.584	0.024	0.024	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.826	0.914	12.609	17.575	17.575	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.010	0.023	13.579	0.810	0.810	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.020	-0.001	15.596	-0.934	-0.934	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.834	-0.904	17.501	-14.673	-14.673	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.014	-0.004	18.799	-0.444	-0.444	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.052	-0.023	16.637	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.790	-0.904	19.657	-12.845	-12.845	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.025	0.002	21.613	-0.525	-0.525	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.029	0.032	24.212	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.034	-0.027	18.461	-0.334	-0.334	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.005	-0.010	19.011	-0.375	-0.375	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.014	-0.004	20.371	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.842	0.911	20.734	15.161	15.161	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.031	-0.011	16.761	-0.509	-0.509	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.793	-0.886	17.018	-18.865	-18.865	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.033	-0.008	13.034	-0.401	-0.401	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.018	-0.002	12.109	-1.841	-1.841	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.003	-0.008	13.763	-0.361	-0.361	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.046	0.006	13.761	0.136	0.136	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.010	0.018	7.732	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.933	0.962	11.442	19.186	19.186	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.023	0.015	13.854	0.428	0.428	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.030	0.021	10.767	0.605	0.605	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.003	-0.004	8.614	0.217	0.217	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.032	-0.016	10.954	1.030	1.030	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.020	0.007	13.987	0.921	0.921	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.012	0.002	7.666	0.610	0.610	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.907	0.946	11.570	19.786	19.786	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.834	0.906	13.419	15.549	15.549	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.009	0.002	14.363	0.840	0.840	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.043	-0.014	12.552	0.456	0.456	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.030	0.002	14.705	0.784	0.784	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)