FMO DATABASE

FMODB ID: 494LN

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	OptHSide
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	-352382.077182
FMO2-HF: Nuclear repulsion	327831.714004
FMO2-HF: Total energy	-24550.363179
FMO2-MP2: Total energy	-24623.403034

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.
64.271	65.463	0.005	-0.554	-0.643	0.001

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 : 1.014 / q_NPA : 0.994

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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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	0.049	0.023	3.807	-0.729	0.463	0.005	-0.554	-0.643	0.001
4	B	89	ARG	1	0.935	0.952	5.570	23.564	23.564	0.000	0.000	0.000	0.000
5	B	90	THR	0	0.000	0.015	7.622	-0.059	-0.059	0.000	0.000	0.000	0.000
6	B	91	THR	0	-0.013	0.000	10.303	0.040	0.040	0.000	0.000	0.000	0.000
7	B	92	PHE	0	-0.021	-0.014	12.747	0.030	0.030	0.000	0.000	0.000	0.000
8	B	93	THR	0	0.068	0.022	16.472	0.332	0.332	0.000	0.000	0.000	0.000
9	B	94	SER	0	0.056	0.010	19.050	0.125	0.125	0.000	0.000	0.000	0.000
10	B	95	PHE	0	0.045	0.033	21.791	0.299	0.299	0.000	0.000	0.000	0.000
11	B	96	GLN	0	0.071	0.033	18.089	-0.386	-0.386	0.000	0.000	0.000	0.000
12	B	97	LEU	0	-0.035	-0.017	18.577	0.092	0.092	0.000	0.000	0.000	0.000
13	B	98	GLU	-1	-0.838	-0.897	21.649	-9.597	-9.597	0.000	0.000	0.000	0.000
14	B	99	GLU	-1	-0.795	-0.890	25.188	-9.413	-9.413	0.000	0.000	0.000	0.000
15	B	100	LEU	0	-0.025	-0.009	20.048	0.215	0.215	0.000	0.000	0.000	0.000
16	B	101	GLU	-1	-0.806	-0.871	23.347	-10.766	-10.766	0.000	0.000	0.000	0.000
17	B	102	LYS	1	0.814	0.889	25.739	9.826	9.826	0.000	0.000	0.000	0.000
18	B	103	ALA	0	-0.022	0.006	27.098	0.345	0.345	0.000	0.000	0.000	0.000
19	B	104	PHE	0	-0.016	-0.023	25.674	0.157	0.157	0.000	0.000	0.000	0.000
20	B	105	SER	0	-0.089	-0.059	27.787	0.269	0.269	0.000	0.000	0.000	0.000
21	B	106	ARG	1	0.968	1.012	30.813	9.164	9.164	0.000	0.000	0.000	0.000
22	B	107	THR	0	0.052	0.026	31.588	0.096	0.096	0.000	0.000	0.000	0.000
23	B	108	HIS	0	0.024	0.004	28.555	-0.136	-0.136	0.000	0.000	0.000	0.000
24	B	109	TYR	0	-0.035	-0.045	27.741	-0.554	-0.554	0.000	0.000	0.000	0.000
25	B	110	PRO	0	0.016	0.042	27.154	0.216	0.216	0.000	0.000	0.000	0.000
26	B	111	ASP	-1	-0.751	-0.859	29.047	-9.257	-9.257	0.000	0.000	0.000	0.000
27	B	112	VAL	0	0.004	-0.029	27.573	-0.217	-0.217	0.000	0.000	0.000	0.000
28	B	113	PHE	0	0.058	0.038	28.788	-0.293	-0.293	0.000	0.000	0.000	0.000
29	B	114	THR	0	0.012	-0.001	29.689	-0.072	-0.072	0.000	0.000	0.000	0.000
30	B	115	ARG	1	0.720	0.836	24.443	10.762	10.762	0.000	0.000	0.000	0.000
31	B	116	GLU	-1	-0.938	-0.976	26.185	-11.348	-11.348	0.000	0.000	0.000	0.000
32	B	117	GLU	-1	-0.942	-0.972	27.423	-9.154	-9.154	0.000	0.000	0.000	0.000
33	B	118	LEU	0	-0.046	-0.034	24.852	-0.087	-0.087	0.000	0.000	0.000	0.000
34	B	119	ALA	0	-0.004	-0.024	23.340	-0.257	-0.257	0.000	0.000	0.000	0.000
35	B	120	MET	0	0.008	0.002	24.231	-0.343	-0.343	0.000	0.000	0.000	0.000
36	B	121	LYS	1	0.846	0.934	26.510	9.535	9.535	0.000	0.000	0.000	0.000
37	B	122	ILE	0	-0.052	-0.030	21.686	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	123	GLY	0	0.015	0.025	22.049	-0.519	-0.519	0.000	0.000	0.000	0.000
39	B	124	LEU	0	-0.092	-0.041	17.144	-1.028	-1.028	0.000	0.000	0.000	0.000
40	B	125	THR	0	0.054	0.015	17.997	0.457	0.457	0.000	0.000	0.000	0.000
41	B	126	GLU	-1	-0.611	-0.787	20.425	-12.180	-12.180	0.000	0.000	0.000	0.000
42	B	127	ALA	0	0.015	0.011	18.281	-0.054	-0.054	0.000	0.000	0.000	0.000
43	B	128	ARG	1	0.906	0.948	13.914	17.427	17.427	0.000	0.000	0.000	0.000
44	B	129	ILE	0	0.045	0.041	17.416	-0.078	-0.078	0.000	0.000	0.000	0.000
45	B	130	GLN	0	-0.040	-0.035	20.575	0.128	0.128	0.000	0.000	0.000	0.000
46	B	131	VAL	0	-0.022	-0.004	14.880	0.057	0.057	0.000	0.000	0.000	0.000
47	B	132	TRP	0	0.004	0.021	17.353	0.311	0.311	0.000	0.000	0.000	0.000
48	B	133	PHE	0	0.028	0.003	18.714	0.281	0.281	0.000	0.000	0.000	0.000
49	B	134	GLN	0	-0.034	-0.013	19.597	-0.031	-0.031	0.000	0.000	0.000	0.000
50	B	135	ASN	0	-0.021	-0.019	15.124	0.399	0.399	0.000	0.000	0.000	0.000
51	B	136	ARG	1	0.720	0.849	19.038	11.285	11.285	0.000	0.000	0.000	0.000
52	B	137	ARG	1	0.927	0.953	21.489	11.097	11.097	0.000	0.000	0.000	0.000
53	B	138	ALA	0	-0.031	-0.009	20.725	0.372	0.372	0.000	0.000	0.000	0.000
54	B	139	LYS	1	0.880	0.931	20.654	11.932	11.932	0.000	0.000	0.000	0.000
55	B	140	TRP	0	0.044	-0.005	22.740	-0.034	-0.034	0.000	0.000	0.000	0.000
56	B	141	ARG	1	0.931	0.999	24.790	10.365	10.365	0.000	0.000	0.000	0.000
57	B	142	LYS	1	0.980	1.011	21.239	11.701	11.701	0.000	0.000	0.000	0.000

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