FMO DATABASE

FMODB ID: K9623

Calculation Name: 3A01-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A01

Chain ID: B

ChEMBL ID:

UniProt ID: Q06453

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-351488.811441
FMO2-HF: Nuclear repulsion	326938.994815
FMO2-HF: Total energy	-24549.816626
FMO2-MP2: Total energy	-24622.883638

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:86:ARG)

Summations of interaction energy for fragment #1(B:86:ARG)

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.
64.595	65.771	0.006	-0.535	-0.646	0.002

Interaction energy analysis for fragmet #1(B:86:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.019 / q_NPA : 0.996

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	88	TYR	0	0.039	0.018	3.834	-0.816	0.360	0.006	-0.535	-0.646	0.002
4	B	89	ARG	1	0.950	0.953	5.654	23.946	23.946	0.000	0.000	0.000	0.000
5	B	90	THR	0	0.004	0.015	7.635	-0.056	-0.056	0.000	0.000	0.000	0.000
6	B	91	THR	0	-0.014	0.003	10.376	-0.042	-0.042	0.000	0.000	0.000	0.000
7	B	92	PHE	0	-0.009	-0.011	12.747	0.055	0.055	0.000	0.000	0.000	0.000
8	B	93	THR	0	0.048	0.022	16.471	0.247	0.247	0.000	0.000	0.000	0.000
9	B	94	SER	0	0.066	0.008	19.048	0.120	0.120	0.000	0.000	0.000	0.000
10	B	95	PHE	0	0.048	0.039	21.792	0.236	0.236	0.000	0.000	0.000	0.000
11	B	96	GLN	0	0.073	0.036	17.855	-0.478	-0.478	0.000	0.000	0.000	0.000
12	B	97	LEU	0	-0.044	-0.030	18.443	0.049	0.049	0.000	0.000	0.000	0.000
13	B	98	GLU	-1	-0.926	-0.947	21.648	-9.807	-9.807	0.000	0.000	0.000	0.000
14	B	99	GLU	-1	-0.907	-0.974	25.227	-9.505	-9.505	0.000	0.000	0.000	0.000
15	B	100	LEU	0	-0.040	-0.019	19.950	0.226	0.226	0.000	0.000	0.000	0.000
16	B	101	GLU	-1	-0.913	-0.971	23.475	-10.703	-10.703	0.000	0.000	0.000	0.000
17	B	102	LYS	1	0.971	0.999	25.743	9.574	9.574	0.000	0.000	0.000	0.000
18	B	103	ALA	0	-0.023	0.026	27.119	0.354	0.354	0.000	0.000	0.000	0.000
19	B	104	PHE	0	-0.017	-0.023	25.694	0.159	0.159	0.000	0.000	0.000	0.000
20	B	105	SER	0	-0.111	-0.090	27.800	0.239	0.239	0.000	0.000	0.000	0.000
21	B	106	ARG	1	0.975	1.013	30.877	9.126	9.126	0.000	0.000	0.000	0.000
22	B	107	THR	0	0.067	0.032	31.495	0.132	0.132	0.000	0.000	0.000	0.000
23	B	108	HIS	0	0.031	0.008	28.577	-0.129	-0.129	0.000	0.000	0.000	0.000
24	B	109	TYR	0	-0.057	-0.059	27.764	-0.445	-0.445	0.000	0.000	0.000	0.000
25	B	110	PRO	0	0.016	0.040	27.136	0.227	0.227	0.000	0.000	0.000	0.000
26	B	111	ASP	-1	-0.748	-0.828	29.076	-9.217	-9.217	0.000	0.000	0.000	0.000
27	B	112	VAL	0	0.010	-0.027	27.738	-0.206	-0.206	0.000	0.000	0.000	0.000
28	B	113	PHE	0	0.069	0.040	28.818	-0.291	-0.291	0.000	0.000	0.000	0.000
29	B	114	THR	0	-0.001	-0.037	30.196	-0.059	-0.059	0.000	0.000	0.000	0.000
30	B	115	ARG	1	0.759	0.868	24.249	10.691	10.691	0.000	0.000	0.000	0.000
31	B	116	GLU	-1	-0.934	-0.974	26.208	-11.104	-11.104	0.000	0.000	0.000	0.000
32	B	117	GLU	-1	-0.944	-0.968	27.422	-9.097	-9.097	0.000	0.000	0.000	0.000
33	B	118	LEU	0	-0.048	-0.040	24.931	-0.079	-0.079	0.000	0.000	0.000	0.000
34	B	119	ALA	0	-0.001	-0.023	23.340	-0.251	-0.251	0.000	0.000	0.000	0.000
35	B	120	MET	0	0.003	0.002	24.223	-0.344	-0.344	0.000	0.000	0.000	0.000
36	B	121	LYS	1	0.892	0.973	26.501	9.440	9.440	0.000	0.000	0.000	0.000
37	B	122	ILE	0	-0.047	-0.027	21.955	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	123	GLY	0	0.009	0.024	22.042	-0.517	-0.517	0.000	0.000	0.000	0.000
39	B	124	LEU	0	-0.095	-0.048	17.085	-1.024	-1.024	0.000	0.000	0.000	0.000
40	B	125	THR	0	0.048	0.017	18.131	0.505	0.505	0.000	0.000	0.000	0.000
41	B	126	GLU	-1	-0.677	-0.841	20.451	-12.132	-12.132	0.000	0.000	0.000	0.000
42	B	127	ALA	0	0.022	0.012	18.332	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	128	ARG	1	0.907	0.950	13.761	17.429	17.429	0.000	0.000	0.000	0.000
44	B	129	ILE	0	0.052	0.043	17.443	-0.056	-0.056	0.000	0.000	0.000	0.000
45	B	130	GLN	0	-0.016	-0.016	20.599	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	131	VAL	0	-0.008	0.004	14.997	0.114	0.114	0.000	0.000	0.000	0.000
47	B	132	TRP	0	0.005	0.024	17.428	0.295	0.295	0.000	0.000	0.000	0.000
48	B	133	PHE	0	0.014	-0.007	18.735	0.294	0.294	0.000	0.000	0.000	0.000
49	B	134	GLN	0	-0.023	-0.006	19.482	-0.092	-0.092	0.000	0.000	0.000	0.000
50	B	135	ASN	0	-0.018	-0.017	14.898	0.487	0.487	0.000	0.000	0.000	0.000
51	B	136	ARG	1	0.841	0.942	19.059	11.347	11.347	0.000	0.000	0.000	0.000
52	B	137	ARG	1	0.921	0.956	21.504	11.020	11.020	0.000	0.000	0.000	0.000
53	B	138	ALA	0	-0.025	-0.003	20.769	0.363	0.363	0.000	0.000	0.000	0.000
54	B	139	LYS	1	0.877	0.928	20.239	12.167	12.167	0.000	0.000	0.000	0.000
55	B	140	TRP	0	0.025	-0.007	22.751	0.003	0.003	0.000	0.000	0.000	0.000
56	B	141	ARG	1	0.941	1.000	24.769	10.410	10.410	0.000	0.000	0.000	0.000
57	B	142	LYS	1	0.980	1.014	20.703	11.910	11.910	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:86:ARG)