FMO DATABASE

FMODB ID: 1JQNZ

Calculation Name: 3LAY-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L9I0

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	81
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-452766.211239
FMO2-HF: Nuclear repulsion	421430.434034
FMO2-HF: Total energy	-31335.777205
FMO2-MP2: Total energy	-31427.175753

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:43:ACE )

Summations of interaction energy for fragment #1(A:43: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.
2.862	1.028	11.555	-6.187	-3.533	-0.028

Interaction energy analysis for fragmet #1(A:43:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.012

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	45	THR	0	0.017	0.019	3.863	0.630	1.669	-0.004	-0.471	-0.563	0.000
4	A	46	THR	0	0.083	0.029	5.236	-0.055	-0.055	0.000	0.000	0.000	0.000
5	A	47	GLU	-1	-0.888	-0.946	7.800	0.010	0.010	0.000	0.000	0.000	0.000
6	A	48	GLN	0	0.034	0.022	2.615	-0.744	0.068	1.744	-1.401	-1.155	-0.012
7	A	49	GLN	0	0.038	0.019	5.055	0.536	0.636	0.000	-0.010	-0.089	0.000
8	A	50	ALA	0	-0.022	0.006	6.093	0.120	0.120	0.000	0.000	0.000	0.000
9	A	51	THR	0	-0.060	-0.049	7.354	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	52	ALA	0	0.024	-0.003	5.255	0.066	0.066	0.000	0.000	0.000	0.000
11	A	53	GLN	0	0.018	0.023	7.368	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.945	0.970	10.499	-0.196	-0.196	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.010	0.005	8.769	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.017	-0.020	10.958	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.911	-0.959	12.813	0.027	0.027	0.000	0.000	0.000	0.000
16	A	58	ASP	-1	-0.907	-0.942	15.369	0.155	0.155	0.000	0.000	0.000	0.000
17	A	59	TYR	0	0.023	-0.001	15.243	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	60	TYR	0	-0.002	-0.014	16.954	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	61	THR	0	-0.001	-0.004	18.728	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	62	GLN	0	-0.107	-0.047	20.516	0.001	0.001	0.000	0.000	0.000	0.000
21	A	63	THR	0	-0.010	-0.005	19.966	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	64	SER	0	-0.001	0.013	22.269	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	65	ALA	0	0.013	0.006	24.232	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	66	LEU	0	0.029	0.017	25.121	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.971	0.992	21.611	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	68	GLN	0	0.041	0.014	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.015	-0.012	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	70	LEU	0	0.023	0.015	26.420	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	71	ILE	0	-0.051	-0.030	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	72	SER	0	-0.015	-0.002	30.245	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.882	0.926	33.311	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	74	ARG	1	0.937	0.974	27.733	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	75	TYR	0	-0.007	-0.011	32.245	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	76	GLU	-1	-0.893	-0.934	36.019	0.025	0.025	0.000	0.000	0.000	0.000
35	A	77	TYR	0	0.020	-0.004	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	78	ASN	0	-0.005	-0.015	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.001	0.025	38.870	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.036	-0.022	41.567	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	81	LEU	0	-0.043	-0.020	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.068	-0.043	42.083	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	83	ALA	0	-0.022	0.002	44.603	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	84	SER	0	0.000	-0.001	47.495	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	SER	0	-0.015	-0.013	50.942	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	PRO	0	-0.016	-0.007	46.991	0.001	0.001	0.000	0.000	0.000	0.000
45	A	87	ASP	-1	-0.787	-0.893	47.262	0.021	0.021	0.000	0.000	0.000	0.000
46	A	88	THR	0	0.043	-0.006	45.736	0.001	0.001	0.000	0.000	0.000	0.000
47	A	89	ALA	0	0.028	0.039	45.090	0.002	0.002	0.000	0.000	0.000	0.000
48	A	90	LYS	1	0.930	0.967	44.487	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	91	ILE	0	0.011	0.019	41.167	0.002	0.002	0.000	0.000	0.000	0.000
50	A	92	ASN	0	-0.004	-0.023	40.580	0.003	0.003	0.000	0.000	0.000	0.000
51	A	93	ALA	0	-0.061	-0.018	40.273	0.003	0.003	0.000	0.000	0.000	0.000
52	A	94	VAL	0	0.043	0.014	37.165	0.003	0.003	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.004	-0.005	36.322	0.003	0.003	0.000	0.000	0.000	0.000
54	A	96	LYS	1	0.992	0.989	35.362	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	97	GLU	-1	-0.875	-0.929	35.097	0.040	0.040	0.000	0.000	0.000	0.000
56	A	98	MET	0	-0.052	-0.030	31.636	0.003	0.003	0.000	0.000	0.000	0.000
57	A	99	GLU	-1	-0.891	-0.934	30.759	0.064	0.064	0.000	0.000	0.000	0.000
58	A	100	SER	0	0.000	0.023	30.302	0.007	0.007	0.000	0.000	0.000	0.000
59	A	101	LEU	0	-0.061	-0.042	29.287	0.007	0.007	0.000	0.000	0.000	0.000
60	A	102	GLY	0	0.018	0.006	26.545	0.006	0.006	0.000	0.000	0.000	0.000
61	A	103	GLN	0	0.025	0.015	25.588	0.005	0.005	0.000	0.000	0.000	0.000
62	A	104	LYS	1	0.932	0.958	25.497	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	105	LEU	0	-0.040	-0.017	22.238	0.007	0.007	0.000	0.000	0.000	0.000
64	A	106	ASP	-1	-0.864	-0.952	21.287	0.139	0.139	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.971	-0.974	20.782	0.145	0.145	0.000	0.000	0.000	0.000
66	A	108	GLN	0	0.002	-0.011	19.674	0.031	0.031	0.000	0.000	0.000	0.000
67	A	109	ARG	1	0.874	0.952	17.094	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	110	VAL	0	0.017	0.002	15.996	0.044	0.044	0.000	0.000	0.000	0.000
69	A	111	LYS	1	0.922	0.983	16.104	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.912	0.945	11.856	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	113	ASP	-1	-0.892	-0.940	11.745	0.474	0.474	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.012	0.005	11.661	0.106	0.106	0.000	0.000	0.000	0.000
73	A	115	ALA	0	-0.032	-0.005	12.280	0.072	0.072	0.000	0.000	0.000	0.000
74	A	116	MET	0	-0.001	-0.011	5.887	0.101	0.101	0.000	0.000	0.000	0.000
75	A	117	ALA	0	0.032	0.016	7.696	0.391	0.391	0.000	0.000	0.000	0.000
76	A	118	GLN	0	-0.060	-0.031	9.822	0.002	0.002	0.000	0.000	0.000	0.000
77	A	119	ALA	0	-0.048	-0.018	7.007	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	120	GLY	0	-0.035	-0.008	6.510	0.145	0.145	0.000	0.000	0.000	0.000
79	A	121	ILE	0	-0.059	-0.026	2.154	2.164	0.370	4.645	-1.878	-0.973	-0.009
80	A	122	PRO	0	0.009	0.005	2.019	0.116	-1.845	5.170	-2.415	-0.794	-0.007
81	A	123	NME	0	-0.008	0.002	4.271	-0.690	-0.720	0.000	-0.012	0.041	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ACE )