FMO DATABASE

FMODB ID: Z629N

Calculation Name: 1A9N-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A9N

Chain ID: B

ChEMBL ID:

UniProt ID: P09661

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:

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720680.515491
FMO2-HF: Nuclear repulsion	682274.184902
FMO2-HF: Total energy	-38406.330589
FMO2-MP2: Total energy	-38516.994907

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(B:6:ILE)

Summations of interaction energy for fragment #1(B:6:ILE)

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.
-11.769	-3.013	3.634	-4.254	-8.134	-0.026

Interaction energy analysis for fragmet #1(B:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.035

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	B	8	PRO	0	0.016	0.003	2.815	-4.500	-1.682	0.324	-1.481	-1.660	-0.007
4	B	9	ASN	0	-0.008	-0.009	4.192	0.670	0.849	-0.001	-0.013	-0.165	0.000
5	B	10	HIS	0	0.049	0.039	6.156	0.046	0.046	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.020	-0.022	7.905	0.111	0.111	0.000	0.000	0.000	0.000
7	B	12	ILE	0	-0.003	0.010	6.594	-0.475	-0.475	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.066	-0.049	5.852	0.358	0.358	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.030	0.010	7.890	-0.108	-0.108	0.000	0.000	0.000	0.000
10	B	15	ASN	0	0.002	-0.001	7.941	0.179	0.179	0.000	0.000	0.000	0.000
11	B	16	ASN	0	0.030	0.006	11.775	0.013	0.013	0.000	0.000	0.000	0.000
12	B	17	MET	0	0.033	0.045	14.547	0.012	0.012	0.000	0.000	0.000	0.000
13	B	18	ASN	0	0.017	0.007	17.046	0.035	0.035	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.809	-0.902	19.666	-0.129	-0.129	0.000	0.000	0.000	0.000
15	B	20	LYS	1	0.963	0.987	21.011	0.107	0.107	0.000	0.000	0.000	0.000
16	B	21	ILE	0	-0.017	0.024	22.832	0.010	0.010	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.929	0.958	23.905	0.121	0.121	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.842	0.902	21.287	0.133	0.133	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.743	-0.861	22.669	-0.161	-0.161	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.797	-0.861	24.616	-0.158	-0.158	0.000	0.000	0.000	0.000
21	B	26	LEU	0	0.009	0.004	18.501	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	27	LYS	1	0.896	0.950	19.389	0.207	0.207	0.000	0.000	0.000	0.000
23	B	28	ARG	1	0.981	0.992	20.917	0.133	0.133	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.008	-0.019	22.895	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	30	LEU	0	-0.015	-0.004	16.170	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	31	TYR	0	-0.004	-0.015	19.101	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	32	ALA	0	-0.005	0.001	20.563	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	33	LEU	0	-0.014	0.011	18.592	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	34	PHE	0	0.019	-0.012	13.705	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	35	SER	0	-0.030	-0.017	18.130	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	36	GLN	0	-0.013	-0.008	20.209	0.017	0.017	0.000	0.000	0.000	0.000
32	B	37	PHE	0	0.020	0.014	16.673	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.011	0.022	18.163	-0.016	-0.016	0.000	0.000	0.000	0.000
34	B	39	HIS	0	0.011	0.003	19.013	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	40	VAL	0	0.005	0.012	16.324	-0.037	-0.037	0.000	0.000	0.000	0.000
36	B	41	VAL	0	-0.027	-0.022	16.840	0.044	0.044	0.000	0.000	0.000	0.000
37	B	42	ASP	-1	-0.801	-0.902	16.829	-0.223	-0.223	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.061	-0.029	15.234	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	44	VAL	0	0.020	0.015	13.717	0.051	0.051	0.000	0.000	0.000	0.000
40	B	45	ALA	0	0.044	0.007	14.404	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.010	-0.007	16.251	0.029	0.029	0.000	0.000	0.000	0.000
42	B	47	LYS	1	0.853	0.884	18.492	0.137	0.137	0.000	0.000	0.000	0.000
43	B	48	THR	0	0.060	0.036	18.807	0.006	0.006	0.000	0.000	0.000	0.000
44	B	49	MET	0	0.046	0.012	19.076	-0.015	-0.015	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.982	0.996	12.886	-0.040	-0.040	0.000	0.000	0.000	0.000
46	B	51	MET	0	0.005	0.004	11.606	0.014	0.014	0.000	0.000	0.000	0.000
47	B	52	ARG	1	0.863	0.942	15.528	0.063	0.063	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.031	0.006	16.276	0.003	0.003	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.063	-0.023	11.748	-0.035	-0.035	0.000	0.000	0.000	0.000
50	B	55	ALA	0	-0.032	-0.018	12.344	0.046	0.046	0.000	0.000	0.000	0.000
51	B	56	PHE	0	0.001	0.003	7.136	-0.083	-0.083	0.000	0.000	0.000	0.000
52	B	57	VAL	0	0.011	0.018	11.216	0.096	0.096	0.000	0.000	0.000	0.000
53	B	58	ILE	0	-0.022	-0.003	11.220	-0.137	-0.137	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.020	0.010	12.093	0.073	0.073	0.000	0.000	0.000	0.000
55	B	60	LYS	1	0.907	0.932	13.651	0.250	0.250	0.000	0.000	0.000	0.000
56	B	61	GLU	-1	-0.823	-0.894	15.067	-0.326	-0.326	0.000	0.000	0.000	0.000
57	B	62	LEU	0	0.020	0.004	8.271	-0.073	-0.073	0.000	0.000	0.000	0.000
58	B	63	GLY	0	0.033	0.018	11.255	-0.128	-0.128	0.000	0.000	0.000	0.000
59	B	64	SER	0	0.002	-0.020	13.879	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	65	SER	0	-0.034	-0.028	8.350	-0.045	-0.045	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.011	-0.013	9.918	-0.186	-0.186	0.000	0.000	0.000	0.000
62	B	67	ASN	0	-0.006	-0.004	10.824	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.041	0.024	12.802	0.020	0.020	0.000	0.000	0.000	0.000
64	B	69	LEU	0	-0.064	-0.027	6.679	0.028	0.028	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.911	0.955	10.650	0.821	0.821	0.000	0.000	0.000	0.000
66	B	71	GLN	0	-0.031	-0.010	13.265	0.124	0.124	0.000	0.000	0.000	0.000
67	B	72	LEU	0	0.008	0.011	14.883	0.057	0.057	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.007	-0.012	8.805	0.105	0.105	0.000	0.000	0.000	0.000
69	B	74	GLY	0	0.026	0.015	13.449	0.055	0.055	0.000	0.000	0.000	0.000
70	B	75	PHE	0	0.012	0.005	15.672	0.055	0.055	0.000	0.000	0.000	0.000
71	B	76	PRO	0	0.007	-0.006	18.080	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	77	PHE	0	0.025	0.006	18.364	0.005	0.005	0.000	0.000	0.000	0.000
73	B	78	TYR	0	-0.060	-0.062	20.694	0.004	0.004	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.046	0.025	23.449	0.014	0.014	0.000	0.000	0.000	0.000
75	B	80	LYS	1	0.839	0.927	17.848	0.210	0.210	0.000	0.000	0.000	0.000
76	B	81	PRO	0	0.027	0.042	16.984	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	82	MET	0	-0.042	-0.005	14.228	-0.020	-0.020	0.000	0.000	0.000	0.000
78	B	83	ARG	1	0.906	0.943	8.814	0.376	0.376	0.000	0.000	0.000	0.000
79	B	84	ILE	0	0.009	0.005	8.868	0.013	0.013	0.000	0.000	0.000	0.000
80	B	85	GLN	0	0.018	0.007	3.424	-0.265	0.139	0.013	-0.078	-0.339	0.000
81	B	86	TYR	0	0.053	0.023	2.512	-0.424	0.463	0.801	-0.375	-1.313	0.000
82	B	87	ALA	0	-0.002	-0.004	2.577	-3.352	-1.415	1.061	-1.295	-1.704	-0.018
83	B	88	LYS	1	0.935	0.954	2.590	-5.512	-3.044	1.433	-1.151	-2.749	-0.001
84	B	89	THR	0	0.025	0.027	3.637	0.370	0.433	0.003	0.139	-0.204	0.000
85	B	90	ASP	-1	-0.772	-0.841	6.365	-0.800	-0.800	0.000	0.000	0.000	0.000
86	B	91	SER	0	0.024	0.016	8.951	0.045	0.045	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.809	-0.896	11.777	-0.100	-0.100	0.000	0.000	0.000	0.000
88	B	93	ILE	0	0.002	0.002	15.306	0.018	0.018	0.000	0.000	0.000	0.000
89	B	94	ILE	0	0.013	0.010	11.834	0.025	0.025	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.021	-0.021	13.199	0.033	0.033	0.000	0.000	0.000	0.000
91	B	96	LYS	1	0.881	0.928	15.288	0.124	0.124	0.000	0.000	0.000	0.000
92	B	97	MET	0	-0.039	-0.004	17.462	0.003	0.003	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.782	0.864	10.351	0.361	0.361	0.000	0.000	0.000	0.000
94	B	99	GLY	0	-0.034	-0.007	18.224	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ILE)