FMO DATABASE

FMODB ID: J3JR9

Calculation Name: 4BWD-B-Xray372

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: 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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-247621.737052
FMO2-HF: Nuclear repulsion	223312.293838
FMO2-HF: Total energy	-24309.443215
FMO2-MP2: Total energy	-24379.565069

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: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.
-0.921	1.696	0.027	-0.994	-1.65	0.002

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 : 0.001 / q_NPA : -0.011

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	90	ASN	0	-0.023	-0.024	3.426	-0.455	1.390	0.003	-0.805	-1.043	0.002
4	B	91	GLN	0	-0.054	-0.024	3.522	-0.429	0.343	0.024	-0.189	-0.607	0.000
5	B	92	VAL	0	0.045	0.033	4.823	0.069	0.069	0.000	0.000	0.000	0.000
6	B	93	GLU	-1	-0.826	-0.904	6.881	0.583	0.583	0.000	0.000	0.000	0.000
7	B	94	LEU	0	-0.017	-0.008	8.061	0.030	0.030	0.000	0.000	0.000	0.000
8	B	95	GLU	-1	-0.813	-0.887	7.732	-0.441	-0.441	0.000	0.000	0.000	0.000
9	B	96	GLU	-1	-0.953	-0.975	10.493	-0.283	-0.283	0.000	0.000	0.000	0.000
10	B	97	LYS	1	0.865	0.929	12.547	-0.282	-0.282	0.000	0.000	0.000	0.000
11	B	98	THR	0	-0.031	-0.031	12.558	0.011	0.011	0.000	0.000	0.000	0.000
12	B	99	ARG	1	0.835	0.907	10.422	0.242	0.242	0.000	0.000	0.000	0.000
13	B	100	LEU	0	0.000	0.008	16.432	0.000	0.000	0.000	0.000	0.000	0.000
14	B	101	ILE	0	-0.012	-0.016	16.657	0.002	0.002	0.000	0.000	0.000	0.000
15	B	102	ASN	0	-0.021	-0.019	18.748	0.006	0.006	0.000	0.000	0.000	0.000
16	B	103	GLN	0	-0.025	-0.006	20.495	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	104	VAL	0	-0.024	-0.017	22.489	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	105	MET	0	0.004	0.002	22.229	0.003	0.003	0.000	0.000	0.000	0.000
19	B	106	GLU	-1	-0.847	-0.908	23.503	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	107	LEU	0	-0.040	-0.005	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	108	GLN	0	-0.019	-0.018	27.053	0.002	0.002	0.000	0.000	0.000	0.000
22	B	109	HIS	0	0.005	0.005	29.082	0.002	0.002	0.000	0.000	0.000	0.000
23	B	110	THR	0	-0.047	-0.045	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	111	LEU	0	-0.028	-0.013	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	112	GLU	-1	-0.892	-0.925	33.770	0.032	0.032	0.000	0.000	0.000	0.000
26	B	113	ASP	-1	-0.795	-0.881	34.956	0.017	0.017	0.000	0.000	0.000	0.000
27	B	114	LEU	0	-0.059	-0.019	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	115	SER	0	-0.014	-0.028	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	116	ALA	0	0.049	0.031	39.666	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	117	ARG	1	0.765	0.858	38.351	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	118	VAL	0	-0.012	-0.010	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	119	ASP	-1	-0.790	-0.894	44.176	0.014	0.014	0.000	0.000	0.000	0.000
33	B	120	ALA	0	0.027	0.028	45.766	0.000	0.000	0.000	0.000	0.000	0.000
34	B	121	VAL	0	-0.003	-0.003	47.572	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	122	LYS	1	0.778	0.868	45.649	-0.014	-0.014	0.000	0.000	0.000	0.000
36	B	123	GLU	-1	-0.890	-0.942	50.044	0.014	0.014	0.000	0.000	0.000	0.000
37	B	124	GLU	-1	-0.853	-0.923	51.915	0.009	0.009	0.000	0.000	0.000	0.000
38	B	125	ASN	0	-0.049	-0.038	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	126	LEU	0	-0.037	-0.009	52.780	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	127	LYS	1	0.829	0.906	55.998	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	128	LEU	0	0.019	0.013	56.864	0.000	0.000	0.000	0.000	0.000	0.000
42	B	129	LYS	1	0.875	0.949	55.802	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	130	SER	0	0.023	0.017	60.502	0.000	0.000	0.000	0.000	0.000	0.000
44	B	131	GLU	-1	-0.841	-0.920	60.721	0.008	0.008	0.000	0.000	0.000	0.000
45	B	132	ASN	0	-0.049	-0.051	62.518	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	133	GLN	0	-0.020	0.010	64.904	0.000	0.000	0.000	0.000	0.000	0.000
47	B	134	VAL	0	0.001	0.003	66.606	0.000	0.000	0.000	0.000	0.000	0.000
48	B	135	LEU	0	-0.017	-0.011	66.658	0.000	0.000	0.000	0.000	0.000	0.000
49	B	136	GLY	0	0.011	0.005	69.267	0.000	0.000	0.000	0.000	0.000	0.000
50	B	137	GLN	0	-0.001	-0.004	70.768	0.000	0.000	0.000	0.000	0.000	0.000
51	B	138	TYR	0	-0.008	-0.001	72.564	0.000	0.000	0.000	0.000	0.000	0.000
52	B	139	ILE	0	0.010	0.001	72.359	0.000	0.000	0.000	0.000	0.000	0.000
53	B	140	GLU	-1	-0.868	-0.935	73.679	0.005	0.005	0.000	0.000	0.000	0.000
54	B	141	ASN	0	-0.050	-0.018	76.007	0.000	0.000	0.000	0.000	0.000	0.000
55	B	142	LEU	0	-0.036	-0.014	77.547	0.000	0.000	0.000	0.000	0.000	0.000
56	B	143	MET	0	-0.038	-0.016	78.906	0.000	0.000	0.000	0.000	0.000	0.000
57	B	144	SER	0	0.011	-0.003	80.321	0.000	0.000	0.000	0.000	0.000	0.000
58	B	145	ALA	0	-0.052	-0.012	82.882	0.000	0.000	0.000	0.000	0.000	0.000
59	B	146	SER	0	-0.092	-0.039	84.604	0.000	0.000	0.000	0.000	0.000	0.000
60	B	147	SER	0	-0.056	-0.032	85.521	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)