FMO DATABASE

FMODB ID: 1N4NZ

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	OptHSide
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	-1048066.257956
FMO2-HF: Nuclear repulsion	999731.694258
FMO2-HF: Total energy	-48334.563699
FMO2-MP2: Total energy	-48473.454272

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.
21.746	30.976	3.359	-5.032	-7.556	0.056

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 : -0.876 / q_NPA : -0.950

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	0.858	0.940	3.824	-22.055	-20.021	-0.007	-0.989	-1.038	0.005
4	A	8	PHE	0	0.008	-0.002	4.693	-5.121	-4.897	-0.001	-0.018	-0.205	0.000
5	A	9	LEU	0	0.008	0.013	8.758	-0.902	-0.902	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.044	-0.027	11.894	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.005	-0.006	14.391	-0.751	-0.751	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.800	-0.947	18.081	14.557	14.557	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.846	-0.907	20.812	12.300	12.300	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.033	0.002	23.014	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.079	0.018	21.396	0.613	0.613	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.038	-0.028	20.468	0.702	0.702	0.000	0.000	0.000	0.000
13	A	17	MET	0	-0.002	0.011	18.304	0.398	0.398	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.794	0.893	17.061	-14.397	-14.397	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.964	0.986	15.580	-14.537	-14.537	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.001	0.004	15.721	1.044	1.044	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.012	-0.005	12.965	1.028	1.028	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.832	0.906	11.217	-22.149	-22.149	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.107	-0.075	10.716	2.673	2.673	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.009	0.014	11.865	0.917	0.917	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.020	0.022	7.511	0.825	0.825	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.936	0.978	7.272	-21.956	-21.956	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.987	-0.999	8.188	24.780	24.780	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.044	-0.028	7.598	-0.592	-0.592	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.024	0.010	5.684	2.437	2.406	-0.001	-0.004	0.036	0.000
26	A	30	PHE	0	0.015	0.018	2.469	2.492	7.864	3.309	-3.453	-5.227	0.049
27	A	31	ASN	0	-0.025	-0.045	3.701	-21.099	-20.546	0.009	-0.139	-0.423	0.002
28	A	32	ASN	0	-0.079	-0.027	2.907	-12.400	-11.323	0.051	-0.426	-0.702	0.000
29	A	33	VAL	0	0.037	0.025	5.380	-0.714	-0.713	-0.001	-0.003	0.003	0.000
30	A	34	GLU	-1	-0.834	-0.883	8.644	20.816	20.816	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.836	-0.907	11.796	19.726	19.726	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.017	-0.004	15.172	-0.573	-0.573	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.854	-0.929	18.417	13.754	13.754	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.781	-0.878	21.809	11.786	11.786	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.032	0.000	21.964	0.577	0.577	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.026	0.009	22.536	0.271	0.271	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.774	-0.881	20.599	14.943	14.943	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.022	-0.024	18.410	0.627	0.627	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.014	-0.006	18.179	0.653	0.653	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.025	-0.002	19.891	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.773	0.875	15.392	-15.972	-15.972	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.007	-0.014	14.102	0.628	0.628	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.018	-0.006	15.735	0.163	0.163	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.053	-0.008	15.042	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.002	0.009	13.636	0.021	0.021	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.036	-0.032	9.362	0.247	0.247	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.059	-0.055	8.012	1.893	1.893	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.004	-0.009	7.934	-1.052	-1.052	0.000	0.000	0.000	0.000
49	A	53	PHE	0	-0.008	-0.018	8.394	-0.543	-0.543	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.021	0.018	10.297	0.222	0.222	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.012	0.006	10.912	-0.384	-0.384	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.020	0.009	14.871	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.798	-0.881	18.438	13.688	13.688	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.015	-0.003	21.326	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.042	-0.023	24.585	-0.674	-0.674	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.009	0.017	21.951	0.526	0.526	0.000	0.000	0.000	0.000
57	A	61	PRO	0	0.025	0.024	26.693	-0.341	-0.341	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.071	-0.046	27.631	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	63	MET	0	-0.023	-0.006	25.674	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.828	-0.901	25.698	11.818	11.818	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.050	0.005	23.187	0.310	0.310	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.028	-0.016	23.587	0.339	0.339	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.836	-0.921	25.870	10.653	10.653	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.001	0.019	19.592	0.062	0.062	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.047	-0.019	20.275	0.440	0.440	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.857	0.905	22.500	-10.449	-10.449	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.022	-0.018	24.091	-0.316	-0.316	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.003	0.002	17.968	0.029	0.029	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.737	0.851	17.410	-16.013	-16.013	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.035	-0.007	22.502	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.849	-0.918	21.395	12.739	12.739	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.020	0.001	21.276	0.585	0.585	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.047	-0.014	18.355	0.375	0.375	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.069	-0.030	16.930	1.179	1.179	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.017	-0.010	17.912	0.521	0.521	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.032	-0.022	15.676	0.012	0.012	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.007	0.022	12.616	1.198	1.198	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.033	0.027	10.769	-1.399	-1.399	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.017	0.004	13.636	0.730	0.730	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.077	-0.035	13.662	-0.832	-0.832	0.000	0.000	0.000	0.000
81	A	85	MET	0	0.005	0.005	16.373	0.129	0.129	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.014	-0.016	17.790	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.007	0.008	20.522	-0.335	-0.335	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.018	0.016	23.989	0.282	0.282	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.849	-0.930	26.465	11.240	11.240	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.029	0.009	27.112	0.349	0.349	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.967	0.958	27.324	-10.145	-10.145	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.855	0.928	29.585	-9.558	-9.558	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.808	-0.910	31.051	9.723	9.723	0.000	0.000	0.000	0.000
90	A	94	ASN	0	-0.002	0.002	28.040	0.230	0.230	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.045	0.023	25.522	0.182	0.182	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.040	-0.004	26.961	0.232	0.232	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.039	0.024	28.784	0.121	0.121	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.042	0.013	23.618	0.132	0.132	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.026	-0.002	24.500	0.345	0.345	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.059	-0.040	25.654	0.066	0.066	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.024	-0.005	25.381	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.045	0.033	23.046	0.204	0.204	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.013	-0.005	20.243	0.795	0.795	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.003	0.000	16.042	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.000	-0.014	17.957	0.266	0.266	0.000	0.000	0.000	0.000
102	A	106	TYR	0	0.018	0.015	18.929	0.151	0.151	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.006	-0.012	16.919	0.266	0.266	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.010	0.015	19.953	-0.115	-0.115	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.832	0.926	21.182	-13.580	-13.580	0.000	0.000	0.000	0.000
106	A	110	PRO	0	-0.001	-0.028	21.702	-0.593	-0.593	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.022	-0.004	15.224	-0.307	-0.307	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.025	0.016	18.323	0.512	0.512	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.084	0.036	13.360	0.255	0.255	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.067	0.032	13.482	1.344	1.344	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.027	-0.014	15.648	-0.239	-0.239	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.032	-0.013	11.473	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.852	-0.929	9.841	27.275	27.275	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.809	-0.892	11.783	17.222	17.222	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.821	0.898	14.473	-16.688	-16.688	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.014	-0.004	8.157	-0.695	-0.695	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.045	0.014	9.701	2.723	2.723	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.814	0.915	11.616	-17.801	-17.801	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.093	-0.049	12.482	-1.171	-1.171	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.000	-0.011	6.558	-0.292	-0.292	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.945	-0.961	11.129	18.057	18.057	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.844	0.929	14.062	-18.764	-18.764	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.046	-0.033	12.436	-0.903	-0.903	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.000	0.027	13.232	-0.448	-0.448	0.000	0.000	0.000	0.000
125	A	129	MET	0	-0.052	-0.022	7.537	1.928	1.928	0.000	0.000	0.000	0.000

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