FMO DATABASE

FMODB ID: N13VQ

Calculation Name: 4BWD-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BWD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UIL1

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	63
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-252942.863936
FMO2-HF: Nuclear repulsion	228027.187769
FMO2-HF: Total energy	-24915.676167
FMO2-MP2: Total energy	-24987.588749

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:85:ACE )

Summations of interaction energy for fragment #1(A:85: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.
-0.073	0.152	5.313	-2.491	-3.047	-0.027

Interaction energy analysis for fragmet #1(A:85:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.010

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	87	ASP	-1	-0.896	-0.937	3.809	-0.339	0.554	-0.005	-0.331	-0.557	-0.001
4	A	88	ALA	0	-0.082	-0.049	2.701	0.157	0.561	0.199	-0.232	-0.370	0.000
5	A	89	GLU	-1	-0.829	-0.914	2.538	-0.561	-1.633	5.119	-1.928	-2.120	-0.026
6	A	90	ASN	0	0.009	-0.013	5.607	0.264	0.264	0.000	0.000	0.000	0.000
7	A	91	GLN	0	-0.041	-0.018	7.676	0.214	0.214	0.000	0.000	0.000	0.000
8	A	92	VAL	0	0.049	0.037	7.322	0.106	0.106	0.000	0.000	0.000	0.000
9	A	93	GLU	-1	-0.848	-0.928	9.794	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	94	LEU	0	-0.065	-0.031	11.668	0.053	0.053	0.000	0.000	0.000	0.000
11	A	95	GLU	-1	-0.941	-0.968	12.868	0.065	0.065	0.000	0.000	0.000	0.000
12	A	96	GLU	-1	-0.958	-0.984	12.996	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	97	LYS	1	0.910	0.946	15.465	0.307	0.307	0.000	0.000	0.000	0.000
14	A	98	THR	0	-0.023	-0.003	17.387	0.017	0.017	0.000	0.000	0.000	0.000
15	A	99	ARG	1	0.933	0.967	16.056	0.023	0.023	0.000	0.000	0.000	0.000
16	A	100	LEU	0	0.000	0.004	19.157	0.008	0.008	0.000	0.000	0.000	0.000
17	A	101	ILE	0	-0.008	-0.004	21.804	0.006	0.006	0.000	0.000	0.000	0.000
18	A	102	ASN	0	0.025	0.001	22.945	0.003	0.003	0.000	0.000	0.000	0.000
19	A	103	GLN	0	0.035	0.030	24.575	0.003	0.003	0.000	0.000	0.000	0.000
20	A	104	VAL	0	-0.030	-0.021	26.081	0.004	0.004	0.000	0.000	0.000	0.000
21	A	105	MET	0	-0.030	-0.014	27.610	0.002	0.002	0.000	0.000	0.000	0.000
22	A	106	GLU	-1	-0.900	-0.951	28.558	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	107	LEU	0	-0.073	-0.032	29.186	0.003	0.003	0.000	0.000	0.000	0.000
24	A	108	GLN	0	-0.055	-0.028	32.364	0.000	0.000	0.000	0.000	0.000	0.000
25	A	109	HIS	0	0.018	0.011	33.668	0.001	0.001	0.000	0.000	0.000	0.000
26	A	110	THR	0	0.000	0.007	34.729	0.003	0.003	0.000	0.000	0.000	0.000
27	A	111	LEU	0	-0.062	-0.034	36.408	0.002	0.002	0.000	0.000	0.000	0.000
28	A	112	GLU	-1	-0.876	-0.949	38.181	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	113	ASP	-1	-0.903	-0.944	39.595	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	114	LEU	0	-0.098	-0.050	41.204	0.002	0.002	0.000	0.000	0.000	0.000
31	A	115	SER	0	-0.012	-0.026	42.032	0.001	0.001	0.000	0.000	0.000	0.000
32	A	116	ALA	0	-0.005	0.014	44.461	0.000	0.000	0.000	0.000	0.000	0.000
33	A	117	ARG	1	0.922	0.957	45.119	0.011	0.011	0.000	0.000	0.000	0.000
34	A	118	VAL	0	-0.023	0.001	46.332	0.001	0.001	0.000	0.000	0.000	0.000
35	A	119	ASP	-1	-0.874	-0.948	49.058	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	120	ALA	0	-0.014	-0.009	51.893	0.001	0.001	0.000	0.000	0.000	0.000
37	A	121	VAL	0	0.008	0.010	50.017	0.001	0.001	0.000	0.000	0.000	0.000
38	A	122	LYS	1	0.924	0.945	51.810	0.015	0.015	0.000	0.000	0.000	0.000
39	A	123	GLU	-1	-0.914	-0.940	54.839	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	124	GLU	-1	-0.944	-0.970	55.985	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	125	ASN	0	-0.034	-0.024	56.115	0.000	0.000	0.000	0.000	0.000	0.000
42	A	126	LEU	0	0.024	0.000	58.163	0.000	0.000	0.000	0.000	0.000	0.000
43	A	127	LYS	1	0.955	0.985	61.017	0.008	0.008	0.000	0.000	0.000	0.000
44	A	128	LEU	0	0.069	0.033	58.732	0.000	0.000	0.000	0.000	0.000	0.000
45	A	129	LYS	1	0.891	0.947	59.209	0.008	0.008	0.000	0.000	0.000	0.000
46	A	130	SER	0	-0.007	0.006	63.861	0.000	0.000	0.000	0.000	0.000	0.000
47	A	131	GLU	-1	-0.960	-0.979	65.510	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	132	ASN	0	-0.019	-0.003	65.373	0.001	0.001	0.000	0.000	0.000	0.000
49	A	133	GLN	0	-0.019	-0.006	67.482	0.000	0.000	0.000	0.000	0.000	0.000
50	A	134	VAL	0	0.006	-0.001	69.766	0.000	0.000	0.000	0.000	0.000	0.000
51	A	135	LEU	0	-0.007	-0.011	68.824	0.000	0.000	0.000	0.000	0.000	0.000
52	A	136	GLY	0	0.011	0.005	71.415	0.000	0.000	0.000	0.000	0.000	0.000
53	A	137	GLN	0	-0.009	0.001	72.876	0.000	0.000	0.000	0.000	0.000	0.000
54	A	138	TYR	0	-0.035	-0.017	75.494	0.000	0.000	0.000	0.000	0.000	0.000
55	A	139	ILE	0	0.004	-0.010	73.466	0.000	0.000	0.000	0.000	0.000	0.000
56	A	140	GLU	-1	-0.916	-0.954	77.114	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	141	ASN	0	-0.015	-0.017	78.824	0.000	0.000	0.000	0.000	0.000	0.000
58	A	142	LEU	0	-0.046	-0.021	79.171	0.000	0.000	0.000	0.000	0.000	0.000
59	A	143	MET	0	-0.041	-0.026	78.927	0.000	0.000	0.000	0.000	0.000	0.000
60	A	144	SER	0	-0.050	-0.003	82.470	0.000	0.000	0.000	0.000	0.000	0.000
61	A	145	ALA	0	-0.022	-0.005	84.831	0.000	0.000	0.000	0.000	0.000	0.000
62	A	146	SER	0	-0.068	-0.031	86.152	0.000	0.000	0.000	0.000	0.000	0.000
63	A	147	NME	0	0.005	0.009	87.933	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:85:ACE )