FMO DATABASE

FMODB ID: VQRQ1

Calculation Name: 1AB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AB5

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE67

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1047639.465698
FMO2-HF: Nuclear repulsion	999305.824468
FMO2-HF: Total energy	-48333.64123
FMO2-MP2: Total energy	-48472.559526

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
33.834	40.377	0.836	-2.892	-4.487	0.026

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.970

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	7	LYS	1	0.952	0.993	3.459	-24.060	-22.806	-0.007	-0.351	-0.896	0.004
4	A	8	PHE	0	0.006	0.002	4.812	-4.189	-4.189	0.000	0.000	0.000	0.000
5	A	9	LEU	0	0.013	0.019	8.792	-0.636	-0.636	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.046	-0.030	12.283	-0.357	-0.357	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.001	-0.006	14.588	-0.653	-0.653	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.815	-0.952	18.164	14.478	14.478	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.840	-0.890	21.128	12.300	12.300	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.033	-0.002	23.541	-0.251	-0.251	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.061	0.007	21.780	0.927	0.927	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.019	-0.014	20.993	0.660	0.660	0.000	0.000	0.000	0.000
13	A	17	MET	0	-0.001	0.000	18.992	0.321	0.321	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.896	0.948	17.497	-14.235	-14.235	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.977	0.995	16.103	-14.621	-14.621	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.011	0.004	16.144	1.046	1.046	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.014	-0.004	13.393	0.978	0.978	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.914	0.965	11.754	-21.902	-21.902	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.114	-0.082	11.124	2.479	2.479	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.007	0.012	12.092	0.919	0.919	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.026	0.022	7.886	0.849	0.849	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.950	0.984	7.475	-21.779	-21.779	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.997	-1.003	8.228	25.009	25.009	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.055	-0.032	8.008	-0.301	-0.301	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.008	0.017	5.465	2.552	2.552	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.036	0.027	3.000	12.500	16.804	0.830	-2.214	-2.920	0.020
27	A	31	ASN	0	-0.011	-0.041	4.055	-16.966	-16.653	0.002	-0.100	-0.215	0.001
28	A	32	ASN	0	-0.078	-0.024	3.308	-12.061	-11.389	0.011	-0.227	-0.456	0.001
29	A	33	VAL	0	0.011	0.008	5.449	-1.008	-1.008	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.937	-0.960	8.695	19.801	19.801	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.883	-0.949	11.865	19.136	19.136	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.020	0.002	15.229	-0.491	-0.491	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.949	-0.991	18.476	13.513	13.513	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.791	-0.906	21.883	11.803	11.803	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.031	-0.005	22.016	0.558	0.558	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.013	0.004	22.439	0.262	0.262	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.838	-0.926	21.077	14.497	14.497	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.029	-0.030	18.479	0.657	0.657	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.010	-0.013	18.067	0.669	0.669	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.004	0.009	19.794	-0.218	-0.218	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.850	0.926	15.269	-16.721	-16.721	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.007	-0.015	13.992	0.660	0.660	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.023	-0.013	15.661	0.152	0.152	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.049	-0.005	14.846	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.001	0.011	13.578	0.038	0.038	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.051	-0.040	9.320	0.331	0.331	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.068	-0.043	7.937	2.135	2.135	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.001	-0.008	7.749	-1.049	-1.049	0.000	0.000	0.000	0.000
49	A	53	PHE	0	-0.004	-0.013	7.918	-0.625	-0.625	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.030	0.025	9.807	0.231	0.231	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.016	0.003	11.271	-0.372	-0.372	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.017	0.005	14.649	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.816	-0.895	18.303	13.456	13.456	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.005	-0.017	21.455	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.045	-0.028	24.487	-0.501	-0.501	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.029	0.045	21.735	0.490	0.490	0.000	0.000	0.000	0.000
57	A	61	PRO	0	0.020	0.019	26.802	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.057	-0.021	27.676	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	63	MET	0	-0.029	-0.009	25.491	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.849	-0.910	25.599	11.632	11.632	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.053	0.005	22.750	0.301	0.301	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.032	-0.023	23.037	0.287	0.287	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.897	-0.965	25.361	10.592	10.592	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.010	0.026	19.314	0.072	0.072	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.043	-0.018	19.936	0.419	0.419	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.919	0.950	22.016	-10.409	-10.409	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.001	-0.002	23.648	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.013	-0.003	17.552	0.039	0.039	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.733	0.864	16.929	-15.777	-15.777	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.032	-0.004	22.154	-0.163	-0.163	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.846	-0.916	20.965	12.684	12.684	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.011	-0.012	21.247	0.610	0.610	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.040	-0.013	18.305	0.356	0.356	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.039	-0.008	16.894	0.991	0.991	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.022	-0.016	17.653	0.361	0.361	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.028	-0.021	15.617	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.006	0.018	12.162	1.164	1.164	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.010	0.011	10.745	-1.394	-1.394	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.037	0.018	13.172	0.705	0.705	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.084	-0.041	13.750	-0.755	-0.755	0.000	0.000	0.000	0.000
81	A	85	MET	0	0.002	-0.003	15.880	0.028	0.028	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.000	-0.008	18.029	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.019	0.015	20.601	-0.320	-0.320	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.000	0.006	24.338	0.288	0.288	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.853	-0.927	26.891	11.014	11.014	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.031	0.004	27.366	0.354	0.354	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.981	0.947	27.625	-10.177	-10.177	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.854	0.942	29.816	-9.537	-9.537	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.843	-0.948	30.968	9.546	9.546	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.016	0.010	27.770	0.157	0.157	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.030	0.034	25.283	0.176	0.176	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.028	0.011	26.616	0.237	0.237	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.035	0.021	28.311	0.115	0.115	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.050	0.012	23.161	0.119	0.119	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.040	-0.003	24.036	0.344	0.344	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.056	-0.041	25.246	0.056	0.056	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.034	-0.006	24.829	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.040	0.029	22.663	0.195	0.195	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.021	-0.016	19.779	0.749	0.749	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.011	-0.001	15.660	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.013	-0.016	17.607	0.265	0.265	0.000	0.000	0.000	0.000
102	A	106	TYR	0	0.013	0.014	18.732	0.072	0.072	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.022	-0.028	17.440	0.269	0.269	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.004	0.018	20.309	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.857	0.960	21.602	-13.093	-13.093	0.000	0.000	0.000	0.000
106	A	110	PRO	0	-0.012	-0.037	22.048	-0.582	-0.582	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.032	0.000	15.628	-0.356	-0.356	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.016	0.021	18.513	0.512	0.512	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.101	0.036	13.809	0.181	0.181	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.062	0.036	13.843	1.336	1.336	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.006	-0.009	15.948	-0.240	-0.240	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.052	-0.025	12.029	-0.157	-0.157	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.882	-0.951	9.992	27.829	27.829	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.923	-0.955	12.105	17.607	17.607	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.805	0.893	14.744	-16.709	-16.709	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.003	0.002	8.393	-0.744	-0.744	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.090	0.040	9.674	2.655	2.655	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.928	0.985	11.811	-17.769	-17.769	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.070	-0.038	11.891	-1.114	-1.114	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.001	-0.019	6.879	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.943	-0.954	11.154	18.463	18.463	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.855	0.926	14.118	-18.397	-18.397	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.056	-0.033	12.215	-0.892	-0.892	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.003	0.027	13.284	-0.451	-0.451	0.000	0.000	0.000	0.000
125	A	129	MET	0	-0.049	-0.013	7.581	1.651	1.651	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)