FMO DATABASE

FMODB ID: LL2L9

Calculation Name: 2AV5-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AV5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U151

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-870401.620703
FMO2-HF: Nuclear repulsion	828545.346746
FMO2-HF: Total energy	-41856.273957
FMO2-MP2: Total energy	-41982.000562

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:14:ACE )

Summations of interaction energy for fragment #1(A:14:ACE )

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.
0.021999999999999	1.454	0.001	-0.75	-0.684	0

Interaction energy analysis for fragmet #1(A:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.019

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

Sort

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].
3	A	16	LYS	1	0.946	0.988	3.617	0.498	1.839	0.001	-0.730	-0.613
4	A	17	ARG	1	0.940	0.982	4.849	0.302	0.302	0.000	0.000	0.000
5	A	18	TYR	0	0.010	0.003	7.123	-0.107	-0.107	0.000	0.000	0.000
6	A	19	ILE	0	0.023	0.008	10.691	0.019	0.019	0.000	0.000	0.000
7	A	20	ALA	0	0.010	0.006	14.028	0.001	0.001	0.000	0.000	0.000
8	A	21	PHE	0	0.004	0.009	17.103	-0.012	-0.012	0.000	0.000	0.000
9	A	22	LYS	1	0.998	1.005	20.510	-0.029	-0.029	0.000	0.000	0.000
10	A	23	VAL	0	-0.009	-0.003	24.160	-0.006	-0.006	0.000	0.000	0.000
11	A	24	ILE	0	-0.073	-0.036	27.016	0.005	0.005	0.000	0.000	0.000
12	A	25	SER	0	0.014	-0.023	30.336	-0.004	-0.004	0.000	0.000	0.000
13	A	26	GLU	-1	-0.901	-0.926	33.222	0.011	0.011	0.000	0.000	0.000
14	A	27	ASN	0	-0.022	-0.004	35.528	0.001	0.001	0.000	0.000	0.000
15	A	28	GLN	0	-0.032	-0.018	32.512	0.000	0.000	0.000	0.000	0.000
16	A	29	PHE	0	0.045	0.023	29.467	-0.002	-0.002	0.000	0.000	0.000
17	A	30	ASN	0	0.089	0.038	29.598	0.004	0.004	0.000	0.000	0.000
18	A	31	LYS	1	0.863	0.914	22.749	-0.054	-0.054	0.000	0.000	0.000
19	A	32	ASP	-1	-0.920	-0.974	25.825	0.007	0.007	0.000	0.000	0.000
20	A	33	GLU	-1	-0.771	-0.877	27.753	-0.002	-0.002	0.000	0.000	0.000
21	A	34	ILE	0	0.007	0.007	22.625	-0.005	-0.005	0.000	0.000	0.000
22	A	35	LYS	1	0.896	0.931	21.897	0.002	0.002	0.000	0.000	0.000
23	A	36	GLU	-1	-0.951	-0.959	23.825	-0.029	-0.029	0.000	0.000	0.000
24	A	37	ALA	0	0.065	0.041	26.070	-0.008	-0.008	0.000	0.000	0.000
25	A	38	ILE	0	-0.059	-0.043	19.715	-0.008	-0.008	0.000	0.000	0.000
26	A	39	TRP	0	-0.010	-0.004	20.106	-0.013	-0.013	0.000	0.000	0.000
27	A	40	ASN	0	0.047	0.009	23.399	-0.006	-0.006	0.000	0.000	0.000
28	A	41	ALA	0	-0.010	0.009	23.530	-0.004	-0.004	0.000	0.000	0.000
29	A	42	CYS	0	-0.057	-0.040	20.187	-0.010	-0.010	0.000	0.000	0.000
30	A	43	LEU	0	-0.012	0.008	22.497	-0.009	-0.009	0.000	0.000	0.000
31	A	44	ARG	1	0.952	0.979	25.185	0.045	0.045	0.000	0.000	0.000
32	A	45	THR	0	-0.036	-0.012	23.481	0.001	0.001	0.000	0.000	0.000
33	A	46	LEU	0	-0.049	-0.024	19.007	-0.010	-0.010	0.000	0.000	0.000
34	A	47	GLY	0	0.073	0.052	23.101	-0.011	-0.011	0.000	0.000	0.000
35	A	48	GLU	-1	-0.889	-0.948	23.282	-0.096	-0.096	0.000	0.000	0.000
36	A	49	LEU	0	0.014	0.004	20.942	-0.016	-0.016	0.000	0.000	0.000
37	A	50	GLY	0	0.051	0.012	20.006	-0.025	-0.025	0.000	0.000	0.000
38	A	51	THR	0	-0.001	-0.015	18.535	-0.024	-0.024	0.000	0.000	0.000
39	A	52	ALA	0	0.010	0.003	17.847	-0.018	-0.018	0.000	0.000	0.000
40	A	53	LYS	1	0.863	0.944	15.711	0.207	0.207	0.000	0.000	0.000
41	A	54	ALA	0	0.056	0.022	13.914	-0.068	-0.068	0.000	0.000	0.000
42	A	55	LYS	1	0.814	0.924	11.381	0.366	0.366	0.000	0.000	0.000
43	A	56	PRO	0	0.055	0.024	13.613	0.001	0.001	0.000	0.000	0.000
44	A	57	TRP	0	-0.018	-0.013	14.254	0.012	0.012	0.000	0.000	0.000
45	A	58	LEU	0	0.063	0.052	15.519	0.017	0.017	0.000	0.000	0.000
46	A	59	ILE	0	-0.076	-0.035	13.190	0.015	0.015	0.000	0.000	0.000
47	A	60	LYS	1	0.906	0.947	16.678	-0.131	-0.131	0.000	0.000	0.000
48	A	61	PHE	0	0.008	-0.009	19.473	0.002	0.002	0.000	0.000	0.000
49	A	62	ASP	-1	-0.842	-0.935	22.481	0.065	0.065	0.000	0.000	0.000
50	A	63	GLU	-1	-0.793	-0.916	24.970	0.027	0.027	0.000	0.000	0.000
51	A	64	THR	0	-0.041	0.024	28.268	-0.005	-0.005	0.000	0.000	0.000
52	A	65	THR	0	-0.050	-0.036	26.020	-0.001	-0.001	0.000	0.000	0.000
53	A	66	GLN	0	-0.007	0.011	27.152	-0.003	-0.003	0.000	0.000	0.000
54	A	67	THR	0	-0.007	-0.005	21.526	0.000	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.017	0.000	20.515	0.001	0.001	0.000	0.000	0.000
56	A	69	ILE	0	-0.109	-0.046	13.905	0.014	0.014	0.000	0.000	0.000
57	A	70	ILE	0	0.086	0.048	14.589	-0.006	-0.006	0.000	0.000	0.000
58	A	71	ARG	1	0.849	0.931	9.048	0.046	0.046	0.000	0.000	0.000
59	A	72	SER	0	0.057	0.023	10.359	0.006	0.006	0.000	0.000	0.000
60	A	73	ASP	-1	-0.932	-0.966	8.985	-0.922	-0.922	0.000	0.000	0.000
61	A	74	ARG	1	0.894	0.921	4.727	1.295	1.386	0.000	-0.020	-0.071
62	A	75	ASN	0	-0.050	-0.029	7.888	0.114	0.114	0.000	0.000	0.000
63	A	76	HIS	0	0.057	0.037	11.151	0.028	0.028	0.000	0.000	0.000
64	A	77	VAL	0	-0.018	-0.002	10.391	0.056	0.056	0.000	0.000	0.000
65	A	78	TYR	0	0.021	-0.020	13.160	0.035	0.035	0.000	0.000	0.000
66	A	79	ASP	-1	-0.796	-0.876	16.161	-0.183	-0.183	0.000	0.000	0.000
67	A	80	VAL	0	-0.012	-0.014	14.955	0.018	0.018	0.000	0.000	0.000
68	A	81	ILE	0	-0.036	-0.022	15.901	0.022	0.022	0.000	0.000	0.000
69	A	82	PHE	0	0.004	0.010	18.916	0.012	0.012	0.000	0.000	0.000
70	A	83	SER	0	0.013	-0.011	20.922	0.008	0.008	0.000	0.000	0.000
71	A	84	LEU	0	-0.029	-0.017	18.785	0.009	0.009	0.000	0.000	0.000
72	A	85	THR	0	-0.034	-0.022	22.766	0.009	0.009	0.000	0.000	0.000
73	A	86	LEU	0	-0.038	-0.007	24.959	0.004	0.004	0.000	0.000	0.000
74	A	87	VAL	0	-0.070	-0.024	25.529	0.000	0.000	0.000	0.000	0.000
75	A	88	SER	0	-0.010	0.005	28.307	0.004	0.004	0.000	0.000	0.000
76	A	89	ASP	-1	-0.916	-0.972	31.986	-0.012	-0.012	0.000	0.000	0.000
77	A	90	ILE	0	-0.046	-0.012	28.602	-0.004	-0.004	0.000	0.000	0.000
78	A	91	ASN	0	0.023	0.000	31.533	0.002	0.002	0.000	0.000	0.000
79	A	92	GLY	0	0.017	0.025	34.147	0.002	0.002	0.000	0.000	0.000
80	A	93	ASN	0	-0.051	-0.020	35.130	0.002	0.002	0.000	0.000	0.000
81	A	94	LYS	1	0.966	0.972	34.405	0.007	0.007	0.000	0.000	0.000
82	A	95	ALA	0	0.003	0.000	30.969	0.003	0.003	0.000	0.000	0.000
83	A	96	ILE	0	0.041	0.060	27.690	-0.003	-0.003	0.000	0.000	0.000
84	A	97	ILE	0	0.033	0.006	22.040	0.007	0.007	0.000	0.000	0.000
85	A	98	LYS	1	0.954	0.982	23.664	-0.021	-0.021	0.000	0.000	0.000
86	A	99	VAL	0	-0.008	-0.013	18.257	0.009	0.009	0.000	0.000	0.000
87	A	100	LEU	0	-0.057	-0.040	19.464	0.001	0.001	0.000	0.000	0.000
88	A	101	GLY	0	0.038	0.021	16.820	0.004	0.004	0.000	0.000	0.000
89	A	102	VAL	0	0.037	0.027	11.562	0.012	0.012	0.000	0.000	0.000
90	A	103	SER	0	-0.034	-0.036	10.393	0.033	0.033	0.000	0.000	0.000
91	A	104	GLY	0	-0.017	0.002	6.271	-0.019	-0.019	0.000	0.000	0.000
92	A	105	THR	0	0.058	0.020	6.443	0.042	0.042	0.000	0.000	0.000
93	A	106	ILE	0	0.121	0.051	8.226	-0.133	-0.133	0.000	0.000	0.000
94	A	107	LYS	1	0.945	0.983	11.542	-0.349	-0.349	0.000	0.000	0.000
95	A	108	ARG	1	0.971	0.980	10.779	-0.374	-0.374	0.000	0.000	0.000
96	A	109	LEU	0	0.008	0.001	11.878	-0.038	-0.038	0.000	0.000	0.000
97	A	110	LYS	1	0.931	0.956	13.663	-0.279	-0.279	0.000	0.000	0.000
98	A	111	ARG	1	0.899	0.971	15.829	-0.200	-0.200	0.000	0.000	0.000
99	A	112	LYS	1	0.930	0.958	14.878	-0.185	-0.185	0.000	0.000	0.000
100	A	113	PHE	0	0.028	0.025	15.029	-0.008	-0.008	0.000	0.000	0.000
101	A	114	LEU	0	0.048	0.029	18.280	-0.007	-0.007	0.000	0.000	0.000
102	A	115	SER	0	-0.085	-0.063	20.272	-0.011	-0.011	0.000	0.000	0.000
103	A	116	GLN	0	-0.007	0.004	22.156	-0.006	-0.006	0.000	0.000	0.000
104	A	117	PHE	0	0.081	0.061	23.374	-0.011	-0.011	0.000	0.000	0.000
105	A	118	GLY	0	0.078	0.053	25.897	0.005	0.005	0.000	0.000	0.000
106	A	119	TRP	0	-0.059	-0.053	18.665	0.021	0.021	0.000	0.000	0.000
107	A	120	ARG	0	0.021	-0.001	19.915	0.070	0.070	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE )