FMO DATABASE

FMODB ID: 82J8Y

Calculation Name: 4BWD-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BWD

Chain ID: B

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	62
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-248922.710047
FMO2-HF: Nuclear repulsion	224443.136986
FMO2-HF: Total energy	-24479.573061
FMO2-MP2: Total energy	-24550.19646

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(B:87:ACE )

Summations of interaction energy for fragment #1(B:87: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.
0.463	2.676	0.67	-1.289	-1.592	-0.007

Interaction energy analysis for fragmet #1(B:87:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.009

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

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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	89	GLU	-1	-0.837	-0.915	3.814	-0.198	0.916	-0.006	-0.493	-0.614	-0.001
4	B	90	ASN	0	-0.029	-0.037	2.983	0.513	1.515	0.676	-0.777	-0.901	-0.006
5	B	91	GLN	0	-0.030	-0.005	4.352	0.064	0.161	0.000	-0.019	-0.077	0.000
6	B	92	VAL	0	0.060	0.028	5.805	0.253	0.253	0.000	0.000	0.000	0.000
7	B	93	GLU	-1	-0.910	-0.944	8.280	0.196	0.196	0.000	0.000	0.000	0.000
8	B	94	LEU	0	-0.023	-0.014	8.451	0.086	0.086	0.000	0.000	0.000	0.000
9	B	95	GLU	-1	-0.934	-0.957	9.995	-0.520	-0.520	0.000	0.000	0.000	0.000
10	B	96	GLU	-1	-0.952	-0.979	12.072	-0.156	-0.156	0.000	0.000	0.000	0.000
11	B	97	LYS	1	0.953	0.975	13.284	-0.048	-0.048	0.000	0.000	0.000	0.000
12	B	98	THR	0	-0.029	-0.029	13.077	0.033	0.033	0.000	0.000	0.000	0.000
13	B	99	ARG	1	0.949	0.975	14.644	0.244	0.244	0.000	0.000	0.000	0.000
14	B	100	LEU	0	-0.017	0.006	17.754	0.012	0.012	0.000	0.000	0.000	0.000
15	B	101	ILE	0	-0.016	-0.030	16.567	0.013	0.013	0.000	0.000	0.000	0.000
16	B	102	ASN	0	-0.020	-0.007	19.695	0.010	0.010	0.000	0.000	0.000	0.000
17	B	103	GLN	0	0.015	0.028	21.518	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	104	VAL	0	-0.018	-0.015	23.428	0.006	0.006	0.000	0.000	0.000	0.000
19	B	105	MET	0	-0.001	-0.004	22.606	0.004	0.004	0.000	0.000	0.000	0.000
20	B	106	GLU	-1	-0.880	-0.936	25.489	-0.060	-0.060	0.000	0.000	0.000	0.000
21	B	107	LEU	0	-0.050	-0.030	27.563	0.002	0.002	0.000	0.000	0.000	0.000
22	B	108	GLN	0	-0.032	-0.023	27.621	0.003	0.003	0.000	0.000	0.000	0.000
23	B	109	HIS	0	0.026	0.024	29.742	0.003	0.003	0.000	0.000	0.000	0.000
24	B	110	THR	0	-0.007	-0.004	31.483	0.000	0.000	0.000	0.000	0.000	0.000
25	B	111	LEU	0	-0.046	-0.026	33.383	0.001	0.001	0.000	0.000	0.000	0.000
26	B	112	GLU	-1	-0.908	-0.935	34.061	0.000	0.000	0.000	0.000	0.000	0.000
27	B	113	ASP	-1	-0.909	-0.955	35.753	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	114	LEU	0	-0.101	-0.053	37.678	0.001	0.001	0.000	0.000	0.000	0.000
29	B	115	SER	0	-0.038	-0.040	38.422	0.001	0.001	0.000	0.000	0.000	0.000
30	B	116	ALA	0	0.088	0.063	40.189	0.001	0.001	0.000	0.000	0.000	0.000
31	B	117	ARG	1	0.921	0.945	40.518	0.017	0.017	0.000	0.000	0.000	0.000
32	B	118	VAL	0	-0.031	-0.021	43.657	0.000	0.000	0.000	0.000	0.000	0.000
33	B	119	ASP	-1	-0.874	-0.938	43.878	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	120	ALA	0	-0.029	0.001	46.281	0.001	0.001	0.000	0.000	0.000	0.000
35	B	121	VAL	0	0.010	0.000	48.190	0.000	0.000	0.000	0.000	0.000	0.000
36	B	122	LYS	1	0.889	0.938	47.908	0.005	0.005	0.000	0.000	0.000	0.000
37	B	123	GLU	-1	-0.909	-0.943	50.175	0.000	0.000	0.000	0.000	0.000	0.000
38	B	124	GLU	-1	-0.950	-0.984	51.990	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	125	ASN	0	-0.033	-0.025	53.726	0.000	0.000	0.000	0.000	0.000	0.000
40	B	126	LEU	0	-0.056	-0.025	53.412	0.000	0.000	0.000	0.000	0.000	0.000
41	B	127	LYS	1	0.950	0.990	56.429	0.004	0.004	0.000	0.000	0.000	0.000
42	B	128	LEU	0	0.073	0.032	57.622	0.000	0.000	0.000	0.000	0.000	0.000
43	B	129	LYS	1	0.896	0.948	56.933	0.004	0.004	0.000	0.000	0.000	0.000
44	B	130	SER	0	-0.044	-0.008	60.844	0.000	0.000	0.000	0.000	0.000	0.000
45	B	131	GLU	-1	-0.862	-0.954	61.831	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	132	ASN	0	-0.013	-0.017	63.385	0.000	0.000	0.000	0.000	0.000	0.000
47	B	133	GLN	0	-0.045	-0.005	65.519	0.000	0.000	0.000	0.000	0.000	0.000
48	B	134	VAL	0	0.019	0.017	66.822	0.000	0.000	0.000	0.000	0.000	0.000
49	B	135	LEU	0	-0.018	-0.013	67.741	0.000	0.000	0.000	0.000	0.000	0.000
50	B	136	GLY	0	-0.004	-0.004	69.896	0.000	0.000	0.000	0.000	0.000	0.000
51	B	137	GLN	0	0.043	0.020	71.361	0.000	0.000	0.000	0.000	0.000	0.000
52	B	138	TYR	0	-0.036	-0.022	73.106	0.000	0.000	0.000	0.000	0.000	0.000
53	B	139	ILE	0	0.025	0.005	73.615	0.000	0.000	0.000	0.000	0.000	0.000
54	B	140	GLU	-1	-0.967	-0.970	73.999	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	141	ASN	0	0.007	0.025	77.708	0.000	0.000	0.000	0.000	0.000	0.000
56	B	142	LEU	0	-0.040	-0.019	78.654	0.000	0.000	0.000	0.000	0.000	0.000
57	B	143	MET	0	-0.034	-0.027	80.097	0.000	0.000	0.000	0.000	0.000	0.000
58	B	144	SER	0	-0.047	-0.041	80.576	0.000	0.000	0.000	0.000	0.000	0.000
59	B	145	ALA	0	-0.015	0.003	83.365	0.000	0.000	0.000	0.000	0.000	0.000
60	B	146	SER	0	-0.093	-0.042	85.264	0.000	0.000	0.000	0.000	0.000	0.000
61	B	147	SER	0	0.001	-0.008	86.148	0.000	0.000	0.000	0.000	0.000	0.000
62	B	148	NME	0	-0.014	0.011	88.129	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:87:ACE )