FMO DATABASE

FMODB ID: 3Q3ZL

Calculation Name: 3W1S-C-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1S

Chain ID: C

ChEMBL ID:

UniProt ID: P38316

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-548295.44428
FMO2-HF: Nuclear repulsion	515031.187736
FMO2-HF: Total energy	-33264.256544
FMO2-MP2: Total energy	-33357.363656

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(C:100:ACE )

Summations of interaction energy for fragment #1(C:100: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.
2.674	3.541	-0.005	-0.392	-0.47	0

Interaction energy analysis for fragmet #1(C:100:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.014

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	C	102	GLN	0	0.053	0.058	3.853	1.006	1.873	-0.005	-0.392	-0.470
4	C	103	LYS	1	0.914	0.946	6.565	0.552	0.552	0.000	0.000	0.000
5	C	104	ILE	0	0.046	0.025	9.778	0.107	0.107	0.000	0.000	0.000
6	C	105	GLN	0	0.004	-0.013	13.160	0.006	0.006	0.000	0.000	0.000
7	C	106	ILE	0	0.033	0.037	16.662	0.005	0.005	0.000	0.000	0.000
8	C	107	LYS	1	0.953	0.979	19.108	0.114	0.114	0.000	0.000	0.000
9	C	108	PHE	0	-0.012	-0.024	20.283	0.001	0.001	0.000	0.000	0.000
10	C	109	GLN	0	-0.050	-0.025	24.860	0.008	0.008	0.000	0.000	0.000
11	C	110	PRO	0	0.010	0.012	28.333	-0.001	-0.001	0.000	0.000	0.000
12	C	111	ILE	0	0.029	0.001	31.075	0.004	0.004	0.000	0.000	0.000
13	C	112	GLY	0	0.047	0.021	33.947	0.000	0.000	0.000	0.000	0.000
14	C	113	NME	0	-0.012	0.001	36.586	-0.002	-0.002	0.000	0.000	0.000
15	C	119	ACE	0	0.020	-0.003	24.585	0.001	0.001	0.000	0.000	0.000
16	C	120	SER	0	-0.022	-0.012	24.237	-0.001	-0.001	0.000	0.000	0.000
17	C	121	VAL	0	0.066	0.054	20.009	-0.009	-0.009	0.000	0.000	0.000
18	C	122	CYS	0	-0.077	-0.039	18.134	0.010	0.010	0.000	0.000	0.000
19	C	123	LYS	1	0.986	1.000	12.964	0.167	0.167	0.000	0.000	0.000
20	C	124	ILE	0	0.011	0.013	13.088	-0.009	-0.009	0.000	0.000	0.000
21	C	125	SER	0	-0.019	-0.010	7.212	-0.061	-0.061	0.000	0.000	0.000
22	C	126	MET	0	0.057	0.024	8.665	0.093	0.093	0.000	0.000	0.000
23	C	127	SER	0	-0.007	0.005	7.712	0.181	0.181	0.000	0.000	0.000
24	C	128	GLN	0	-0.004	-0.002	9.731	0.146	0.146	0.000	0.000	0.000
25	C	129	SER	0	0.099	0.035	12.846	0.020	0.020	0.000	0.000	0.000
26	C	130	PHE	0	0.079	0.027	16.440	-0.001	-0.001	0.000	0.000	0.000
27	C	131	ALA	0	0.027	0.007	19.337	0.016	0.016	0.000	0.000	0.000
28	C	132	MET	0	-0.059	-0.018	14.919	-0.010	-0.010	0.000	0.000	0.000
29	C	133	VAL	0	0.027	0.021	17.163	0.009	0.009	0.000	0.000	0.000
30	C	134	ILE	0	0.023	0.013	19.274	0.023	0.023	0.000	0.000	0.000
31	C	135	LEU	0	-0.013	-0.003	20.646	0.015	0.015	0.000	0.000	0.000
32	C	136	PHE	0	-0.047	-0.024	18.127	0.014	0.014	0.000	0.000	0.000
33	C	137	LEU	0	0.028	0.006	21.035	0.016	0.016	0.000	0.000	0.000
34	C	138	LYS	1	0.906	0.974	24.043	0.139	0.139	0.000	0.000	0.000
35	C	139	ARG	1	0.967	0.992	20.052	0.198	0.198	0.000	0.000	0.000
36	C	140	ARG	1	0.938	0.973	20.933	0.161	0.161	0.000	0.000	0.000
37	C	141	LEU	0	-0.009	-0.006	26.149	0.010	0.010	0.000	0.000	0.000
38	C	142	LYS	1	0.812	0.908	27.398	0.110	0.110	0.000	0.000	0.000
39	C	143	MET	0	-0.007	0.002	30.007	0.007	0.007	0.000	0.000	0.000
40	C	144	ASP	-1	-0.843	-0.942	30.316	-0.111	-0.111	0.000	0.000	0.000
41	C	145	HIS	0	-0.067	-0.014	31.575	-0.002	-0.002	0.000	0.000	0.000
42	C	146	VAL	0	-0.027	-0.031	28.392	0.001	0.001	0.000	0.000	0.000
43	C	147	TYR	0	-0.025	0.002	29.613	-0.008	-0.008	0.000	0.000	0.000
44	C	148	CYS	0	-0.039	-0.029	25.294	-0.002	-0.002	0.000	0.000	0.000
45	C	149	TYR	0	0.047	0.014	27.351	-0.001	-0.001	0.000	0.000	0.000
46	C	150	ILE	0	0.008	0.012	22.121	-0.006	-0.006	0.000	0.000	0.000
47	C	151	ASN	0	0.015	-0.002	25.689	0.005	0.005	0.000	0.000	0.000
48	C	152	ASN	0	-0.035	-0.006	28.076	0.006	0.006	0.000	0.000	0.000
49	C	153	SER	0	-0.038	-0.024	29.814	0.008	0.008	0.000	0.000	0.000
50	C	154	PHE	0	0.065	0.033	25.185	0.003	0.003	0.000	0.000	0.000
51	C	155	ALA	0	0.001	0.012	27.574	-0.009	-0.009	0.000	0.000	0.000
52	C	156	PRO	0	-0.021	-0.001	23.019	0.003	0.003	0.000	0.000	0.000
53	C	157	SER	0	0.040	0.022	24.289	-0.001	-0.001	0.000	0.000	0.000
54	C	158	PRO	0	0.004	-0.017	22.681	-0.020	-0.020	0.000	0.000	0.000
55	C	159	GLN	0	0.029	-0.001	20.384	-0.040	-0.040	0.000	0.000	0.000
56	C	160	GLN	0	0.025	0.034	19.051	-0.008	-0.008	0.000	0.000	0.000
57	C	161	ASN	0	0.025	0.003	12.292	-0.004	-0.004	0.000	0.000	0.000
58	C	162	ILE	0	0.010	0.010	13.336	0.035	0.035	0.000	0.000	0.000
59	C	163	GLY	0	0.032	0.002	12.449	0.029	0.029	0.000	0.000	0.000
60	C	164	GLU	-1	-0.916	-0.964	13.361	-0.215	-0.215	0.000	0.000	0.000
61	C	165	LEU	0	-0.030	-0.018	16.089	0.039	0.039	0.000	0.000	0.000
62	C	166	TRP	0	-0.084	-0.059	13.819	0.018	0.018	0.000	0.000	0.000
63	C	167	MET	0	-0.032	-0.037	13.522	0.038	0.038	0.000	0.000	0.000
64	C	168	GLN	0	-0.047	0.003	17.441	0.032	0.032	0.000	0.000	0.000
65	C	169	PHE	0	0.001	-0.010	20.844	0.016	0.016	0.000	0.000	0.000
66	C	170	LYS	1	0.893	0.969	17.635	0.143	0.143	0.000	0.000	0.000
67	C	171	THR	0	0.017	0.004	21.083	0.018	0.018	0.000	0.000	0.000
68	C	172	ASN	0	-0.013	-0.016	22.740	0.000	0.000	0.000	0.000	0.000
69	C	173	ASP	-1	-0.899	-0.949	17.997	-0.111	-0.111	0.000	0.000	0.000
70	C	174	GLU	-1	-0.931	-0.955	17.983	-0.151	-0.151	0.000	0.000	0.000
71	C	175	LEU	0	-0.021	-0.007	18.334	0.006	0.006	0.000	0.000	0.000
72	C	176	ILE	0	0.006	-0.002	20.581	-0.008	-0.008	0.000	0.000	0.000
73	C	177	VAL	0	-0.029	-0.007	21.423	0.000	0.000	0.000	0.000	0.000
74	C	178	SER	0	0.021	0.006	24.560	0.004	0.004	0.000	0.000	0.000
75	C	179	TYR	0	0.007	-0.008	27.430	-0.006	-0.006	0.000	0.000	0.000
76	C	180	CYS	0	-0.007	0.006	29.647	0.007	0.007	0.000	0.000	0.000
77	C	181	ALA	0	0.079	0.044	32.482	-0.005	-0.005	0.000	0.000	0.000
78	C	182	SER	0	-0.043	-0.045	35.112	0.004	0.004	0.000	0.000	0.000
79	C	183	VAL	0	0.008	-0.013	37.340	-0.002	-0.002	0.000	0.000	0.000
80	C	184	ALA	0	-0.005	0.025	35.247	0.000	0.000	0.000	0.000	0.000
81	C	185	PHE	0	-0.059	-0.035	36.862	-0.001	-0.001	0.000	0.000	0.000
82	C	186	GLY	-1	-0.917	-0.941	35.603	-0.075	-0.075	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:100:ACE )