FMO DATABASE

FMODB ID: 8236Y

Calculation Name: 4BWD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BWD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UIL1

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-246417.266436
FMO2-HF: Nuclear repulsion	222108.657564
FMO2-HF: Total energy	-24308.608872
FMO2-MP2: Total energy	-24378.687846

3D Structure Molmil

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:88:ALA)

Summations of interaction energy for fragment #1(B:88:ALA)

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.
-5.193	-1.297	0.482	-1.761	-2.618	0.007

Interaction energy analysis for fragmet #1(B:88:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.015

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	B	90	ASN	0	-0.036	-0.032	3.112	-2.323	0.400	0.119	-1.325	-1.518	0.006
4	B	91	GLN	0	-0.030	-0.010	2.726	-1.911	-0.916	0.364	-0.395	-0.963	0.001
5	B	92	VAL	0	0.057	0.026	4.534	-0.645	-0.467	-0.001	-0.041	-0.137	0.000
6	B	93	GLU	-1	-0.908	-0.943	6.446	0.637	0.637	0.000	0.000	0.000	0.000
7	B	94	LEU	0	-0.024	-0.014	7.971	-0.122	-0.122	0.000	0.000	0.000	0.000
8	B	95	GLU	-1	-0.938	-0.958	7.471	-0.385	-0.385	0.000	0.000	0.000	0.000
9	B	96	GLU	-1	-0.950	-0.978	10.338	-0.062	-0.062	0.000	0.000	0.000	0.000
10	B	97	LYS	1	0.951	0.975	12.397	-0.423	-0.423	0.000	0.000	0.000	0.000
11	B	98	THR	0	-0.027	-0.029	12.433	-0.028	-0.028	0.000	0.000	0.000	0.000
12	B	99	ARG	1	0.947	0.975	11.759	0.031	0.031	0.000	0.000	0.000	0.000
13	B	100	LEU	0	-0.016	0.006	16.527	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	101	ILE	0	-0.016	-0.029	16.650	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	102	ASN	0	-0.021	-0.007	18.720	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	103	GLN	0	0.016	0.028	20.451	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	104	VAL	0	-0.018	-0.016	22.579	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	105	MET	0	0.000	-0.003	22.100	0.001	0.001	0.000	0.000	0.000	0.000
19	B	106	GLU	-1	-0.882	-0.937	23.708	0.031	0.031	0.000	0.000	0.000	0.000
20	B	107	LEU	0	-0.049	-0.030	26.400	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	108	GLN	0	-0.033	-0.023	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	109	HIS	0	0.026	0.024	28.976	0.000	0.000	0.000	0.000	0.000	0.000
23	B	110	THR	0	-0.008	-0.004	30.183	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	111	LEU	0	-0.045	-0.025	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	112	GLU	-1	-0.910	-0.936	33.636	0.050	0.050	0.000	0.000	0.000	0.000
26	B	113	ASP	-1	-0.907	-0.955	34.941	0.032	0.032	0.000	0.000	0.000	0.000
27	B	114	LEU	0	-0.102	-0.053	36.656	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	115	SER	0	-0.038	-0.040	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	116	ALA	0	0.089	0.063	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	117	ARG	1	0.920	0.945	39.337	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	118	VAL	0	-0.030	-0.021	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	119	ASP	-1	-0.876	-0.939	43.568	0.028	0.028	0.000	0.000	0.000	0.000
33	B	120	ALA	0	-0.027	0.001	45.613	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	121	VAL	0	0.010	0.000	47.445	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	122	LYS	1	0.890	0.938	47.298	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	123	GLU	-1	-0.910	-0.943	49.780	0.023	0.023	0.000	0.000	0.000	0.000
37	B	124	GLU	-1	-0.948	-0.983	51.545	0.014	0.014	0.000	0.000	0.000	0.000
38	B	125	ASN	0	-0.033	-0.025	52.716	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	126	LEU	0	-0.058	-0.026	53.175	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	127	LYS	1	0.951	0.990	55.953	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	128	LEU	0	0.072	0.032	56.738	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	129	LYS	1	0.898	0.949	56.305	-0.016	-0.016	0.000	0.000	0.000	0.000
43	B	130	SER	0	-0.045	-0.009	60.384	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	131	GLU	-1	-0.860	-0.953	61.213	0.014	0.014	0.000	0.000	0.000	0.000
45	B	132	ASN	0	-0.014	-0.016	62.471	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	133	GLN	0	-0.045	-0.006	64.982	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	134	VAL	0	0.019	0.018	66.530	0.000	0.000	0.000	0.000	0.000	0.000
48	B	135	LEU	0	-0.019	-0.013	66.963	0.000	0.000	0.000	0.000	0.000	0.000
49	B	136	GLY	0	-0.004	-0.004	69.262	0.000	0.000	0.000	0.000	0.000	0.000
50	B	137	GLN	0	0.042	0.020	70.853	0.000	0.000	0.000	0.000	0.000	0.000
51	B	138	TYR	0	-0.035	-0.021	72.608	0.000	0.000	0.000	0.000	0.000	0.000
52	B	139	ILE	0	0.025	0.005	72.767	0.000	0.000	0.000	0.000	0.000	0.000
53	B	140	GLU	-1	-0.966	-0.971	73.467	0.009	0.009	0.000	0.000	0.000	0.000
54	B	141	ASN	0	0.005	0.024	77.160	0.000	0.000	0.000	0.000	0.000	0.000
55	B	142	LEU	0	-0.038	-0.018	77.983	0.000	0.000	0.000	0.000	0.000	0.000
56	B	143	MET	0	-0.034	-0.026	79.178	0.000	0.000	0.000	0.000	0.000	0.000
57	B	144	SER	0	-0.048	-0.042	80.041	0.000	0.000	0.000	0.000	0.000	0.000
58	B	145	ALA	0	-0.020	0.000	82.814	0.000	0.000	0.000	0.000	0.000	0.000
59	B	146	SER	0	-0.094	-0.038	84.548	0.000	0.000	0.000	0.000	0.000	0.000
60	B	147	SER	0	-0.003	0.007	85.444	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:88:ALA)