FMO DATABASE

FMODB ID: 9GJ22

Calculation Name: 4BWD-A-Xray372

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: 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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-251501.366737
FMO2-HF: Nuclear repulsion	226755.986129
FMO2-HF: Total energy	-24745.380608
FMO2-MP2: Total energy	-24816.75935

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:86:VAL)

Summations of interaction energy for fragment #1(A:86:VAL)

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.
-5.105	-0.352	0.219	-1.905	-3.067	0.004

Interaction energy analysis for fragmet #1(A:86:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.005

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	A	88	ALA	0	-0.033	-0.017	3.386	-2.953	-0.169	0.058	-1.292	-1.550	0.006
4	A	89	GLU	-1	-0.907	-0.948	2.714	-3.326	-1.851	0.161	-0.512	-1.124	-0.002
5	A	90	ASN	0	-0.048	-0.035	4.220	0.480	0.974	0.000	-0.101	-0.393	0.000
6	A	91	GLN	0	-0.042	-0.014	6.569	0.457	0.457	0.000	0.000	0.000	0.000
7	A	92	VAL	0	0.045	0.025	7.379	0.147	0.147	0.000	0.000	0.000	0.000
8	A	93	GLU	-1	-0.820	-0.904	8.386	-0.583	-0.583	0.000	0.000	0.000	0.000
9	A	94	LEU	0	-0.031	-0.014	10.291	0.107	0.107	0.000	0.000	0.000	0.000
10	A	95	GLU	-1	-0.836	-0.875	11.961	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	96	GLU	-1	-0.803	-0.884	12.505	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	97	LYS	1	0.817	0.899	12.875	0.614	0.614	0.000	0.000	0.000	0.000
13	A	98	THR	0	-0.038	-0.023	16.104	0.036	0.036	0.000	0.000	0.000	0.000
14	A	99	ARG	1	0.730	0.806	14.677	0.168	0.168	0.000	0.000	0.000	0.000
15	A	100	LEU	0	-0.021	-0.003	17.819	0.014	0.014	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.019	-0.012	20.432	0.014	0.014	0.000	0.000	0.000	0.000
17	A	102	ASN	0	-0.008	-0.001	22.270	0.004	0.004	0.000	0.000	0.000	0.000
18	A	103	GLN	0	0.049	0.031	23.611	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	104	VAL	0	-0.035	-0.022	24.789	0.008	0.008	0.000	0.000	0.000	0.000
20	A	105	MET	0	-0.009	0.000	26.627	0.007	0.007	0.000	0.000	0.000	0.000
21	A	106	GLU	-1	-0.905	-0.957	26.795	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	107	LEU	0	-0.041	-0.011	28.193	0.007	0.007	0.000	0.000	0.000	0.000
23	A	108	GLN	0	-0.074	-0.042	30.936	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	109	HIS	0	-0.013	-0.025	32.120	0.003	0.003	0.000	0.000	0.000	0.000
25	A	110	THR	0	-0.019	-0.015	33.522	0.006	0.006	0.000	0.000	0.000	0.000
26	A	111	LEU	0	-0.029	-0.014	35.446	0.004	0.004	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.836	-0.885	36.136	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	113	ASP	-1	-0.872	-0.938	38.771	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.095	-0.047	39.961	0.003	0.003	0.000	0.000	0.000	0.000
30	A	115	SER	0	-0.030	-0.043	40.545	0.002	0.002	0.000	0.000	0.000	0.000
31	A	116	ALA	0	-0.029	-0.010	43.031	0.002	0.002	0.000	0.000	0.000	0.000
32	A	117	ARG	1	0.916	0.959	43.621	0.033	0.033	0.000	0.000	0.000	0.000
33	A	118	VAL	0	-0.015	0.004	45.138	0.002	0.002	0.000	0.000	0.000	0.000
34	A	119	ASP	-1	-0.823	-0.917	47.804	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	120	ALA	0	0.006	0.016	50.620	0.001	0.001	0.000	0.000	0.000	0.000
36	A	121	VAL	0	0.027	0.015	48.966	0.001	0.001	0.000	0.000	0.000	0.000
37	A	122	LYS	1	0.817	0.889	50.681	0.035	0.035	0.000	0.000	0.000	0.000
38	A	123	GLU	-1	-0.786	-0.876	53.828	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	124	GLU	-1	-0.920	-0.955	55.085	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	125	ASN	0	-0.001	0.002	54.884	0.001	0.001	0.000	0.000	0.000	0.000
41	A	126	LEU	0	-0.011	-0.010	57.013	0.001	0.001	0.000	0.000	0.000	0.000
42	A	127	LYS	1	0.806	0.910	59.940	0.021	0.021	0.000	0.000	0.000	0.000
43	A	128	LEU	0	0.106	0.049	58.005	0.001	0.001	0.000	0.000	0.000	0.000
44	A	129	LYS	1	0.842	0.916	57.942	0.023	0.023	0.000	0.000	0.000	0.000
45	A	130	SER	0	-0.027	-0.019	62.902	0.001	0.001	0.000	0.000	0.000	0.000
46	A	131	GLU	-1	-0.920	-0.968	63.759	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	132	ASN	0	-0.018	-0.007	64.830	0.001	0.001	0.000	0.000	0.000	0.000
48	A	133	GLN	0	-0.029	-0.009	66.780	0.000	0.000	0.000	0.000	0.000	0.000
49	A	134	VAL	0	-0.004	-0.003	68.892	0.001	0.001	0.000	0.000	0.000	0.000
50	A	135	LEU	0	-0.005	-0.006	68.078	0.001	0.001	0.000	0.000	0.000	0.000
51	A	136	GLY	0	0.024	0.012	70.690	0.001	0.001	0.000	0.000	0.000	0.000
52	A	137	GLN	0	-0.033	-0.020	72.153	0.000	0.000	0.000	0.000	0.000	0.000
53	A	138	TYR	0	-0.005	0.000	74.680	0.001	0.001	0.000	0.000	0.000	0.000
54	A	139	ILE	0	0.017	0.000	72.645	0.001	0.001	0.000	0.000	0.000	0.000
55	A	140	GLU	-1	-0.893	-0.935	76.306	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	141	ASN	0	-0.055	-0.033	78.089	0.001	0.001	0.000	0.000	0.000	0.000
57	A	142	LEU	0	-0.032	-0.007	78.277	0.000	0.000	0.000	0.000	0.000	0.000
58	A	143	MET	0	-0.050	-0.027	78.349	0.000	0.000	0.000	0.000	0.000	0.000
59	A	144	SER	0	-0.062	-0.038	81.828	0.000	0.000	0.000	0.000	0.000	0.000
60	A	145	ALA	0	-0.035	-0.007	84.120	0.000	0.000	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.054	-0.017	85.449	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:VAL)