FMO DATABASE

FMODB ID: 2JKGR

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-717203.11543
FMO2-HF: Nuclear repulsion	678797.579466
FMO2-HF: Total energy	-38405.535964
FMO2-MP2: Total energy	-38516.077647

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.
-10.686	-4.116	6.994	-5.112	-8.451	-0.017

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 : -0.034 / q_NPA : -0.032

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	0.031	0.011	2.912	-4.411	-1.268	0.216	-1.632	-1.727	-0.004
4	B	9	ASN	0	0.007	0.006	4.306	0.581	0.754	-0.001	-0.011	-0.161	0.000
5	B	10	HIS	0	0.030	0.006	6.161	0.014	0.014	0.000	0.000	0.000	0.000
6	B	11	THR	0	-0.025	0.016	8.178	0.146	0.146	0.000	0.000	0.000	0.000
7	B	12	ILE	0	-0.002	0.019	6.758	-0.350	-0.350	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.061	-0.060	6.103	0.288	0.288	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.032	0.011	7.971	-0.099	-0.099	0.000	0.000	0.000	0.000
10	B	15	ASN	0	0.022	0.002	9.724	0.037	0.037	0.000	0.000	0.000	0.000
11	B	16	ASN	0	-0.038	-0.035	12.012	0.011	0.011	0.000	0.000	0.000	0.000
12	B	17	MET	0	-0.020	0.017	14.937	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	18	ASN	0	0.005	0.005	17.356	0.032	0.032	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.865	-0.945	20.034	-0.110	-0.110	0.000	0.000	0.000	0.000
15	B	20	LYS	1	0.975	0.972	21.486	0.094	0.094	0.000	0.000	0.000	0.000
16	B	21	ILE	0	-0.015	0.025	23.189	0.009	0.009	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.972	0.978	24.189	0.098	0.098	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.976	0.975	21.700	0.087	0.087	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.862	-0.946	23.090	-0.124	-0.124	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.895	-0.917	25.245	-0.131	-0.131	0.000	0.000	0.000	0.000
21	B	26	LEU	0	0.005	-0.001	18.400	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	27	LYS	1	0.946	0.979	19.666	0.143	0.143	0.000	0.000	0.000	0.000
23	B	28	ARG	1	1.002	1.009	21.108	0.110	0.110	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.010	-0.014	22.391	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	30	LEU	0	-0.032	-0.013	16.037	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	31	TYR	0	-0.008	-0.004	18.810	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	32	ALA	0	0.015	0.023	20.485	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	33	LEU	0	0.017	0.038	17.643	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	34	PHE	0	0.022	-0.003	13.836	-0.019	-0.019	0.000	0.000	0.000	0.000
30	B	35	SER	0	-0.024	-0.034	17.998	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	36	GLN	0	-0.064	-0.036	19.776	0.010	0.010	0.000	0.000	0.000	0.000
32	B	37	PHE	0	0.041	0.021	16.407	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	38	GLY	0	0.021	0.051	17.962	-0.012	-0.012	0.000	0.000	0.000	0.000
34	B	39	HIS	0	-0.024	0.000	18.875	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	40	VAL	0	-0.002	-0.004	16.134	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	41	VAL	0	-0.062	-0.040	16.788	0.030	0.030	0.000	0.000	0.000	0.000
37	B	42	ASP	-1	-0.824	-0.923	17.009	-0.152	-0.152	0.000	0.000	0.000	0.000
38	B	43	ILE	0	-0.054	-0.018	15.802	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	44	VAL	0	-0.007	0.001	14.588	0.040	0.040	0.000	0.000	0.000	0.000
40	B	45	ALA	0	0.058	0.013	15.102	-0.027	-0.027	0.000	0.000	0.000	0.000
41	B	46	LEU	0	-0.012	-0.003	17.031	0.021	0.021	0.000	0.000	0.000	0.000
42	B	47	LYS	1	0.870	0.915	18.626	0.104	0.104	0.000	0.000	0.000	0.000
43	B	48	THR	0	0.033	0.028	18.978	0.003	0.003	0.000	0.000	0.000	0.000
44	B	49	MET	0	0.081	0.023	19.838	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.972	0.984	13.999	-0.060	-0.060	0.000	0.000	0.000	0.000
46	B	51	MET	0	0.025	0.008	11.853	0.013	0.013	0.000	0.000	0.000	0.000
47	B	52	ARG	1	0.899	0.988	15.676	0.052	0.052	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.037	0.015	16.279	0.004	0.004	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.063	-0.032	11.848	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	55	ALA	0	-0.029	-0.021	12.392	0.038	0.038	0.000	0.000	0.000	0.000
51	B	56	PHE	0	0.002	0.022	7.972	-0.068	-0.068	0.000	0.000	0.000	0.000
52	B	57	VAL	0	-0.001	0.001	11.032	0.082	0.082	0.000	0.000	0.000	0.000
53	B	58	ILE	0	-0.001	0.001	11.422	-0.114	-0.114	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.066	0.041	11.867	0.055	0.055	0.000	0.000	0.000	0.000
55	B	60	LYS	1	0.900	0.937	13.977	0.183	0.183	0.000	0.000	0.000	0.000
56	B	61	GLU	-1	-0.834	-0.910	15.408	-0.224	-0.224	0.000	0.000	0.000	0.000
57	B	62	LEU	0	0.039	0.025	8.519	-0.060	-0.060	0.000	0.000	0.000	0.000
58	B	63	GLY	0	0.017	-0.008	11.384	-0.109	-0.109	0.000	0.000	0.000	0.000
59	B	64	SER	0	-0.004	-0.063	13.588	-0.025	-0.025	0.000	0.000	0.000	0.000
60	B	65	SER	0	-0.027	-0.002	8.272	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.018	-0.011	9.450	-0.189	-0.189	0.000	0.000	0.000	0.000
62	B	67	ASN	0	0.016	0.006	10.373	-0.047	-0.047	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.008	0.020	12.414	0.022	0.022	0.000	0.000	0.000	0.000
64	B	69	LEU	0	-0.036	-0.023	6.986	0.012	0.012	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.892	0.938	10.686	0.761	0.761	0.000	0.000	0.000	0.000
66	B	71	GLN	0	-0.013	-0.003	12.982	0.073	0.073	0.000	0.000	0.000	0.000
67	B	72	LEU	0	0.005	0.016	14.506	0.051	0.051	0.000	0.000	0.000	0.000
68	B	73	GLN	0	-0.002	0.005	9.412	0.087	0.087	0.000	0.000	0.000	0.000
69	B	74	GLY	0	0.009	0.003	13.743	0.051	0.051	0.000	0.000	0.000	0.000
70	B	75	PHE	0	-0.004	0.002	15.980	0.050	0.050	0.000	0.000	0.000	0.000
71	B	76	PRO	0	0.018	-0.001	18.458	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	77	PHE	0	0.017	0.003	19.014	0.007	0.007	0.000	0.000	0.000	0.000
73	B	78	TYR	0	-0.040	-0.047	21.129	0.005	0.005	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.037	0.006	23.787	0.009	0.009	0.000	0.000	0.000	0.000
75	B	80	LYS	1	0.918	0.967	18.703	0.179	0.179	0.000	0.000	0.000	0.000
76	B	81	PRO	0	0.028	0.050	17.309	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	82	MET	0	-0.022	-0.007	14.236	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	83	ARG	1	0.965	0.991	9.246	0.332	0.332	0.000	0.000	0.000	0.000
79	B	84	ILE	0	0.014	0.014	8.109	0.022	0.022	0.000	0.000	0.000	0.000
80	B	85	GLN	0	-0.009	-0.019	3.185	-0.626	-0.099	0.032	-0.119	-0.440	0.001
81	B	86	TYR	0	0.032	0.029	2.110	0.490	-0.316	3.856	-1.071	-1.978	0.004
82	B	87	ALA	0	0.003	0.000	2.407	-2.692	-1.654	2.250	-1.303	-1.985	-0.018
83	B	88	LYS	1	0.945	0.962	2.503	-5.259	-2.898	0.642	-0.992	-2.011	0.000
84	B	89	THR	0	0.026	0.019	3.910	0.167	0.301	-0.001	0.016	-0.149	0.000
85	B	90	ASP	-1	-0.897	-0.944	6.801	-0.467	-0.467	0.000	0.000	0.000	0.000
86	B	91	SER	0	-0.022	-0.043	9.107	0.078	0.078	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.870	-0.936	11.738	-0.024	-0.024	0.000	0.000	0.000	0.000
88	B	93	ILE	0	-0.021	-0.021	15.175	0.016	0.016	0.000	0.000	0.000	0.000
89	B	94	ILE	0	-0.006	-0.002	12.109	0.005	0.005	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.009	-0.007	13.555	0.033	0.033	0.000	0.000	0.000	0.000
91	B	96	LYS	1	0.929	0.959	15.726	0.042	0.042	0.000	0.000	0.000	0.000
92	B	97	MET	0	-0.039	-0.005	17.931	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	98	ARG	1	0.914	0.967	10.690	0.153	0.153	0.000	0.000	0.000	0.000
94	B	99	GLY	0	-0.006	0.018	18.605	0.019	0.019	0.000	0.000	0.000	0.000

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