FMO DATABASE

FMODB ID: 6N35Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-717956.058202
FMO2-HF: Nuclear repulsion	679549.953106
FMO2-HF: Total energy	-38406.105097
FMO2-MP2: Total energy	-38516.651375

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.
-10.233	-2.14	3.698	-4.247	-7.545	-0.021

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	0.030	0.012	3.005	-4.223	-1.245	0.135	-1.526	-1.588	-0.003
4	B	9	ASN	0	-0.002	0.000	4.269	0.541	0.711	-0.001	-0.011	-0.158	0.000
5	B	10	HIS	0	0.034	0.026	6.172	0.023	0.023	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.014	-0.027	8.179	0.089	0.089	0.000	0.000	0.000	0.000
7	B	12	ILE	0	-0.017	0.014	6.781	-0.373	-0.373	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.059	-0.061	6.109	0.284	0.284	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.030	0.010	8.003	-0.100	-0.100	0.000	0.000	0.000	0.000
10	B	15	ASN	0	0.016	0.017	8.342	0.141	0.141	0.000	0.000	0.000	0.000
11	B	16	ASN	0	0.014	0.000	12.089	0.019	0.019	0.000	0.000	0.000	0.000
12	B	17	MET	0	-0.010	0.013	14.976	0.008	0.008	0.000	0.000	0.000	0.000
13	B	18	ASN	0	-0.002	-0.005	17.391	0.031	0.031	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.801	-0.899	20.151	-0.137	-0.137	0.000	0.000	0.000	0.000
15	B	20	LYS	1	0.974	0.985	21.626	0.113	0.113	0.000	0.000	0.000	0.000
16	B	21	ILE	0	-0.013	0.032	23.326	0.010	0.010	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.938	0.960	24.310	0.111	0.111	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.877	0.921	21.749	0.113	0.113	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.777	-0.896	23.040	-0.141	-0.141	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.841	-0.882	25.248	-0.141	-0.141	0.000	0.000	0.000	0.000
21	B	26	LEU	0	0.025	0.005	18.758	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	27	LYS	1	0.941	0.974	19.488	0.167	0.167	0.000	0.000	0.000	0.000
23	B	28	ARG	1	0.977	0.999	21.129	0.118	0.118	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.008	-0.018	22.811	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	30	LEU	0	-0.031	-0.011	16.162	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	31	TYR	0	-0.001	-0.009	19.020	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	32	ALA	0	0.004	0.019	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	33	LEU	0	0.010	0.013	18.421	0.000	0.000	0.000	0.000	0.000	0.000
29	B	34	PHE	0	0.024	-0.003	14.188	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	35	SER	0	-0.025	-0.015	18.302	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	36	GLN	0	-0.053	-0.024	20.004	0.014	0.014	0.000	0.000	0.000	0.000
32	B	37	PHE	0	0.033	0.016	16.683	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.015	0.012	18.160	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	39	HIS	0	-0.014	0.005	19.022	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	40	VAL	0	0.002	0.000	16.444	-0.027	-0.027	0.000	0.000	0.000	0.000
36	B	41	VAL	0	-0.066	-0.050	16.697	0.031	0.031	0.000	0.000	0.000	0.000
37	B	42	ASP	-1	-0.812	-0.909	16.939	-0.176	-0.176	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.071	-0.028	15.697	-0.049	-0.049	0.000	0.000	0.000	0.000
39	B	44	VAL	0	0.011	0.013	14.287	0.042	0.042	0.000	0.000	0.000	0.000
40	B	45	ALA	0	0.054	0.009	14.916	-0.034	-0.034	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.008	0.000	16.915	0.025	0.025	0.000	0.000	0.000	0.000
42	B	47	LYS	1	0.855	0.891	18.590	0.132	0.132	0.000	0.000	0.000	0.000
43	B	48	THR	0	0.025	0.022	18.842	0.004	0.004	0.000	0.000	0.000	0.000
44	B	49	MET	0	0.084	0.029	19.748	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.966	0.978	13.442	0.004	0.004	0.000	0.000	0.000	0.000
46	B	51	MET	0	0.017	0.008	11.811	0.007	0.007	0.000	0.000	0.000	0.000
47	B	52	ARG	1	0.856	0.946	15.650	0.081	0.081	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.027	0.000	16.311	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.049	-0.020	11.761	-0.043	-0.043	0.000	0.000	0.000	0.000
50	B	55	ALA	0	-0.017	-0.007	12.508	0.046	0.046	0.000	0.000	0.000	0.000
51	B	56	PHE	0	-0.008	0.014	7.698	-0.077	-0.077	0.000	0.000	0.000	0.000
52	B	57	VAL	0	-0.002	0.001	11.045	0.090	0.090	0.000	0.000	0.000	0.000
53	B	58	ILE	0	-0.007	-0.001	11.455	-0.110	-0.110	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.053	0.030	12.098	0.055	0.055	0.000	0.000	0.000	0.000
55	B	60	LYS	1	0.912	0.942	13.970	0.173	0.173	0.000	0.000	0.000	0.000
56	B	61	GLU	-1	-0.844	-0.908	15.492	-0.210	-0.210	0.000	0.000	0.000	0.000
57	B	62	LEU	0	0.028	0.019	8.446	-0.061	-0.061	0.000	0.000	0.000	0.000
58	B	63	GLY	0	0.019	-0.007	11.576	-0.103	-0.103	0.000	0.000	0.000	0.000
59	B	64	SER	0	0.009	-0.021	13.844	-0.027	-0.027	0.000	0.000	0.000	0.000
60	B	65	SER	0	-0.036	-0.021	8.337	-0.043	-0.043	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.007	-0.004	9.757	-0.182	-0.182	0.000	0.000	0.000	0.000
62	B	67	ASN	0	-0.003	-0.005	10.674	-0.040	-0.040	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.018	0.027	12.650	0.019	0.019	0.000	0.000	0.000	0.000
64	B	69	LEU	0	-0.052	-0.026	7.134	0.013	0.013	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.920	0.947	10.959	0.710	0.710	0.000	0.000	0.000	0.000
66	B	71	GLN	0	-0.019	-0.003	13.086	0.075	0.075	0.000	0.000	0.000	0.000
67	B	72	LEU	0	-0.004	0.011	15.074	0.049	0.049	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.008	0.001	9.116	0.083	0.083	0.000	0.000	0.000	0.000
69	B	74	GLY	0	0.017	0.007	13.779	0.053	0.053	0.000	0.000	0.000	0.000
70	B	75	PHE	0	0.003	0.005	15.833	0.052	0.052	0.000	0.000	0.000	0.000
71	B	76	PRO	0	0.019	-0.001	18.339	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	77	PHE	0	0.017	0.001	18.883	0.007	0.007	0.000	0.000	0.000	0.000
73	B	78	TYR	0	-0.043	-0.046	21.140	0.002	0.002	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.033	0.010	23.659	0.008	0.008	0.000	0.000	0.000	0.000
75	B	80	LYS	1	0.880	0.956	18.146	0.221	0.221	0.000	0.000	0.000	0.000
76	B	81	PRO	0	0.035	0.045	17.158	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	82	MET	0	-0.046	-0.016	14.381	-0.024	-0.024	0.000	0.000	0.000	0.000
78	B	83	ARG	1	0.925	0.957	8.992	0.403	0.403	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.001	-0.004	8.762	0.010	0.010	0.000	0.000	0.000	0.000
80	B	85	GLN	0	0.017	-0.003	3.312	-0.212	0.153	0.009	-0.066	-0.308	0.000
81	B	86	TYR	0	0.043	0.028	2.376	-0.259	0.409	1.124	-0.448	-1.344	0.001
82	B	87	ALA	0	0.005	-0.001	2.437	-3.192	-1.816	1.711	-1.243	-1.844	-0.018
83	B	88	LYS	1	0.951	0.968	2.747	-4.309	-1.916	0.721	-0.988	-2.126	-0.001
84	B	89	THR	0	0.040	0.022	3.766	0.191	0.334	-0.001	0.035	-0.177	0.000
85	B	90	ASP	-1	-0.784	-0.867	6.605	-0.446	-0.446	0.000	0.000	0.000	0.000
86	B	91	SER	0	-0.005	0.008	9.031	0.015	0.015	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.858	-0.922	11.787	-0.059	-0.059	0.000	0.000	0.000	0.000
88	B	93	ILE	0	-0.015	-0.029	15.148	0.021	0.021	0.000	0.000	0.000	0.000
89	B	94	ILE	0	0.002	0.010	12.021	0.013	0.013	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.011	-0.004	13.476	0.037	0.037	0.000	0.000	0.000	0.000
91	B	96	LYS	1	0.933	0.961	15.635	0.054	0.054	0.000	0.000	0.000	0.000
92	B	97	MET	0	-0.031	-0.003	17.720	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.800	0.889	10.439	0.162	0.162	0.000	0.000	0.000	0.000
94	B	99	GLY	0	-0.032	0.007	18.421	0.024	0.024	0.000	0.000	0.000	0.000

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