FMO DATABASE

FMODB ID: G5N51

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:

Apendix: None

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1049457.862691
FMO2-HF: Nuclear repulsion	1001122.871675
FMO2-HF: Total energy	-48334.991016
FMO2-MP2: Total energy	-48473.864123

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.
-28.382	-19.004	11.781	-8.64	-12.516	0.125

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 : -0.775 / q_NPA : -0.897

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	0.826	0.916	3.754	-25.234	-23.168	-0.005	-0.861	-1.199	0.006
4	A	8	PHE	0	0.036	0.007	4.016	-8.770	-8.260	0.001	-0.149	-0.361	0.001
5	A	9	LEU	0	-0.025	-0.001	7.948	-1.192	-1.192	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.025	-0.012	10.575	-0.987	-0.987	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.002	-0.008	13.146	-0.910	-0.910	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.742	-0.894	16.967	15.454	15.454	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.825	-0.904	19.725	13.011	13.011	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.002	0.009	21.873	0.043	0.043	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.042	0.022	19.658	0.767	0.767	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.010	-0.017	18.797	0.906	0.906	0.000	0.000	0.000	0.000
13	A	17	MET	0	0.006	0.011	17.349	0.349	0.349	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.754	0.872	15.441	-15.957	-15.957	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.959	0.979	14.268	-15.470	-15.470	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.006	0.005	14.561	1.087	1.087	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.007	-0.007	12.004	1.041	1.041	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.839	0.905	9.891	-25.585	-25.585	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.100	-0.063	9.435	3.374	3.374	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.019	0.010	10.972	0.863	0.863	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.011	0.000	6.618	0.291	0.291	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.933	0.974	6.626	-25.990	-25.990	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.983	-0.995	7.658	22.925	22.925	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.041	-0.019	8.135	-1.238	-1.238	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.004	0.014	6.084	1.378	1.378	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.014	0.003	2.391	-1.247	2.818	4.119	-3.567	-4.616	0.047
27	A	31	ASN	0	-0.039	-0.052	1.964	-33.291	-34.688	6.025	-1.516	-3.112	0.044
28	A	32	ASN	0	-0.081	-0.027	2.381	-28.811	-24.897	1.640	-2.481	-3.074	0.027
29	A	33	VAL	0	0.026	0.021	4.310	-3.161	-2.941	0.001	-0.066	-0.154	0.000
30	A	34	GLU	-1	-0.831	-0.878	7.092	22.982	22.982	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.823	-0.897	10.717	21.912	21.912	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.005	0.003	13.922	-0.742	-0.742	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.851	-0.916	17.484	14.930	14.930	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.787	-0.880	20.823	12.507	12.507	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.051	0.014	21.114	0.746	0.746	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.022	0.006	22.286	0.189	0.189	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.766	-0.880	19.889	16.361	16.361	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.027	-0.017	17.978	0.714	0.714	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.017	0.003	18.344	0.699	0.699	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.028	-0.014	19.967	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.754	0.861	15.618	-17.508	-17.508	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.002	-0.013	14.427	0.717	0.717	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.034	-0.016	16.185	0.046	0.046	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.040	-0.001	15.349	-0.531	-0.531	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.004	0.007	13.917	0.039	0.039	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.044	-0.035	9.631	0.578	0.578	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.049	-0.059	8.257	2.622	2.622	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.006	-0.001	8.393	-1.762	-1.762	0.000	0.000	0.000	0.000
49	A	53	PHE	0	-0.006	-0.016	7.973	-0.452	-0.452	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.019	0.018	9.885	0.542	0.542	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.028	-0.009	10.222	-0.359	-0.359	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.022	0.010	14.016	0.034	0.034	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.794	-0.888	17.513	14.011	14.011	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.020	0.002	20.608	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.056	-0.028	24.045	-0.849	-0.849	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.028	0.004	21.293	0.690	0.690	0.000	0.000	0.000	0.000
57	A	61	PRO	0	0.013	0.018	25.451	-0.436	-0.436	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.063	-0.047	26.775	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	63	MET	0	-0.051	-0.017	25.071	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.794	-0.883	25.023	12.306	12.306	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.044	-0.002	22.485	0.373	0.373	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.047	-0.020	22.894	0.403	0.403	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.811	-0.911	25.474	10.986	10.986	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.012	0.029	18.954	0.118	0.118	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.048	-0.021	19.847	0.339	0.339	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.834	0.892	21.946	-10.828	-10.828	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.032	-0.026	23.975	-0.304	-0.304	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.010	-0.011	17.511	0.068	0.068	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.730	0.855	17.423	-16.507	-16.507	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.028	-0.003	22.740	-0.227	-0.227	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.843	-0.921	21.822	13.307	13.307	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.039	0.016	21.524	0.575	0.575	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.060	-0.025	18.430	0.297	0.297	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.080	-0.032	17.054	1.199	1.199	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.011	-0.003	17.947	0.719	0.719	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.037	-0.016	16.263	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.003	0.017	12.904	1.122	1.122	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.016	0.011	10.754	-1.433	-1.433	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.014	0.006	13.417	0.782	0.782	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.059	-0.014	13.326	-1.153	-1.153	0.000	0.000	0.000	0.000
81	A	85	MET	0	0.017	0.018	15.665	0.271	0.271	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.016	-0.015	17.120	0.172	0.172	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.005	-0.014	20.008	-0.418	-0.418	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.045	0.011	23.409	0.325	0.325	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.833	-0.905	26.122	11.343	11.343	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.037	0.005	26.742	0.394	0.394	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.927	0.948	27.113	-10.161	-10.161	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.863	0.933	29.303	-9.818	-9.818	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.789	-0.889	30.233	10.105	10.105	0.000	0.000	0.000	0.000
90	A	94	ASN	0	-0.005	-0.012	27.438	0.359	0.359	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.041	0.027	25.128	0.280	0.280	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.044	-0.011	26.588	0.221	0.221	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.036	0.017	28.639	0.072	0.072	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.032	0.015	23.155	0.193	0.193	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.026	-0.012	24.013	0.413	0.413	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.054	-0.034	25.389	0.084	0.084	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.004	0.009	25.092	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.038	0.027	22.949	0.364	0.364	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.005	-0.001	19.769	0.847	0.847	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.003	0.004	15.655	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.005	-0.010	17.677	0.086	0.086	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.011	0.003	18.460	0.119	0.119	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.011	-0.009	16.628	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.019	0.031	19.723	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.779	0.876	20.399	-14.355	-14.355	0.000	0.000	0.000	0.000
106	A	110	PRO	0	-0.006	-0.017	21.023	-0.630	-0.630	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.013	0.000	14.738	-0.424	-0.424	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.005	0.010	18.281	0.575	0.575	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.094	0.047	13.542	0.385	0.385	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.063	0.028	14.102	1.080	1.080	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.049	-0.033	16.087	-0.309	-0.309	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.013	-0.006	10.906	-0.300	-0.300	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.850	-0.921	10.951	25.109	25.109	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.828	-0.894	12.435	16.721	16.721	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.836	0.906	14.981	-16.823	-16.823	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.001	0.007	8.350	-0.533	-0.533	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.018	0.001	11.121	2.192	2.192	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.823	0.906	12.515	-16.857	-16.857	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.094	-0.037	12.301	-1.589	-1.589	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.020	-0.007	6.892	0.054	0.054	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.920	-0.953	11.514	16.804	16.804	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.785	0.873	14.863	-18.560	-18.560	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.026	-0.012	13.190	-0.994	-0.994	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.014	0.014	14.246	0.180	0.180	0.000	0.000	0.000	0.000
125	A	129	MET	0	-0.060	-0.016	8.733	1.937	1.937	0.000	0.000	0.000	0.000

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