FMO DATABASE

FMODB ID: 39NGL

Calculation Name: 1AVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVY

Chain ID: A

ChEMBL ID:

UniProt ID: P10104

Base Structure: X-ray

Registration Date: 2023-06-21

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-270225.112694
FMO2-HF: Nuclear repulsion	244855.183339
FMO2-HF: Total energy	-25369.929355
FMO2-MP2: Total energy	-25445.597305

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:419:THR)

Summations of interaction energy for fragment #1(A:419:THR)

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.
-10.001	-5.094	0.118	-2.279	-2.746	0.014

Interaction energy analysis for fragmet #1(A:419:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	421	LYS	1	0.949	0.991	3.010	-7.587	-3.053	0.116	-2.222	-2.428	0.014
4	A	422	ILE	0	0.108	0.023	3.748	-1.385	-1.012	0.002	-0.057	-0.318	0.000
5	A	423	LYS	1	0.930	0.988	6.443	-1.133	-1.133	0.000	0.000	0.000	0.000
6	A	424	ALA	0	-0.017	-0.011	8.077	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	425	ILE	0	0.033	0.014	7.131	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	426	GLU	-1	-0.905	-0.949	10.337	0.053	0.053	0.000	0.000	0.000	0.000
9	A	427	THR	0	-0.026	-0.020	12.414	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	428	ASP	-1	-0.889	-0.934	13.144	0.704	0.704	0.000	0.000	0.000	0.000
11	A	429	ILE	0	-0.040	-0.018	13.308	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	430	ALA	0	-0.052	-0.033	16.359	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	431	SER	0	0.013	0.008	17.904	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	432	VAL	0	0.048	0.027	18.779	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	433	ARG	1	0.928	0.960	20.416	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	434	GLN	0	-0.014	-0.002	22.364	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	435	GLU	-1	-0.854	-0.924	22.590	0.231	0.231	0.000	0.000	0.000	0.000
18	A	436	VAL	0	-0.015	-0.012	24.290	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	437	ASN	0	-0.040	-0.037	25.854	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	438	THR	0	0.002	0.006	28.244	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	439	ALA	0	0.003	0.004	29.519	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	440	LYS	1	0.908	0.953	28.322	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	441	GLY	0	0.011	0.026	32.518	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	442	ASN	0	0.021	-0.004	33.582	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	443	ILE	0	-0.024	-0.005	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	444	SER	0	-0.013	-0.017	36.319	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	445	SER	0	-0.022	-0.008	38.618	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	446	LEU	0	-0.003	-0.001	38.055	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	447	GLN	0	-0.025	-0.019	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	448	GLY	0	0.031	0.024	42.701	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	449	ASP	-1	-0.899	-0.949	44.343	0.053	0.053	0.000	0.000	0.000	0.000
32	A	450	VAL	0	-0.066	-0.045	44.410	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	451	GLN	0	-0.073	-0.034	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	452	ALA	0	0.052	0.026	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	453	LEU	0	-0.061	-0.032	48.490	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	454	GLN	0	-0.069	-0.045	48.258	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	455	GLU	-1	-0.897	-0.939	51.967	0.023	0.023	0.000	0.000	0.000	0.000
38	A	456	ALA	0	-0.062	-0.012	54.719	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	457	GLY	0	-0.015	0.004	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	458	TYR	0	-0.032	-0.015	54.200	0.000	0.000	0.000	0.000	0.000	0.000
41	A	459	ILE	0	-0.018	-0.015	59.388	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	460	PRO	0	-0.006	0.001	60.788	0.001	0.001	0.000	0.000	0.000	0.000
43	A	461	GLU	-1	-0.795	-0.895	61.865	0.025	0.025	0.000	0.000	0.000	0.000
44	A	462	ALA	0	-0.024	0.009	63.987	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	463	PRO	0	-0.001	-0.009	67.181	0.001	0.001	0.000	0.000	0.000	0.000
46	A	464	ARG	1	0.833	0.904	61.718	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	465	ASP	-1	-0.792	-0.893	69.405	0.016	0.016	0.000	0.000	0.000	0.000
48	A	466	GLY	0	-0.037	-0.015	72.906	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	467	GLN	0	-0.034	0.002	74.545	0.000	0.000	0.000	0.000	0.000	0.000
50	A	468	ALA	0	-0.009	0.004	74.134	0.001	0.001	0.000	0.000	0.000	0.000
51	A	469	TYR	0	-0.038	-0.060	71.915	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	470	VAL	0	-0.001	0.006	73.256	0.001	0.001	0.000	0.000	0.000	0.000
53	A	471	ARG	1	0.888	0.947	65.517	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	472	LYS	1	0.811	0.886	71.595	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	473	ASP	-1	-0.818	-0.897	71.162	0.012	0.012	0.000	0.000	0.000	0.000
56	A	474	GLY	0	-0.010	0.005	67.364	0.000	0.000	0.000	0.000	0.000	0.000
57	A	475	GLU	-1	-0.901	-0.948	67.354	0.013	0.013	0.000	0.000	0.000	0.000
58	A	476	TRP	0	-0.043	-0.031	65.820	0.000	0.000	0.000	0.000	0.000	0.000
59	A	477	VAL	0	0.014	0.008	70.971	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	478	LEU	0	0.038	0.017	74.765	0.001	0.001	0.000	0.000	0.000	0.000
61	A	479	LEU	0	0.041	0.011	77.153	0.000	0.000	0.000	0.000	0.000	0.000
62	A	480	SER	0	0.024	-0.011	78.791	0.000	0.000	0.000	0.000	0.000	0.000
63	A	481	THR	0	-0.037	-0.006	80.265	0.000	0.000	0.000	0.000	0.000	0.000
64	A	482	PHE	0	-0.007	-0.008	77.851	0.000	0.000	0.000	0.000	0.000	0.000
65	A	483	LEU	0	-0.082	-0.015	82.353	0.000	0.000	0.000	0.000	0.000	0.000
66	A	484	SER	0	0.001	-0.022	85.380	0.000	0.000	0.000	0.000	0.000	0.000
67	A	485	PRO	0	-0.055	-0.004	86.889	0.000	0.000	0.000	0.000	0.000	0.000
68	A	486	ALA	0	0.038	0.021	85.035	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:419:THR)