FMO DATABASE

FMODB ID: LZLR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-269914.44604
FMO2-HF: Nuclear repulsion	244544.271132
FMO2-HF: Total energy	-25370.174909
FMO2-MP2: Total energy	-25445.790681

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.
-11.559	-6.077	0.438	-2.754	-3.166	0.016

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 : 0.001 / q_NPA : -0.012

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	0.976	0.992	2.638	-8.998	-3.775	0.437	-2.711	-2.949	0.016
4	A	422	ILE	0	0.030	0.015	4.465	-1.541	-1.282	0.001	-0.043	-0.217	0.000
5	A	423	LYS	1	1.037	1.023	6.841	-1.152	-1.152	0.000	0.000	0.000	0.000
6	A	424	ALA	0	-0.011	0.008	7.922	-0.150	-0.150	0.000	0.000	0.000	0.000
7	A	425	ILE	0	0.019	0.005	7.088	-0.264	-0.264	0.000	0.000	0.000	0.000
8	A	426	GLU	-1	-0.904	-0.958	10.489	0.153	0.153	0.000	0.000	0.000	0.000
9	A	427	THR	0	-0.025	-0.017	12.467	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	428	ASP	-1	-0.901	-0.941	12.983	0.678	0.678	0.000	0.000	0.000	0.000
11	A	429	ILE	0	-0.036	-0.026	13.555	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	430	ALA	0	-0.043	-0.024	16.366	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	431	SER	0	-0.037	-0.028	18.010	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	432	VAL	0	0.071	0.035	18.807	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	433	ARG	1	0.927	0.962	20.463	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	434	GLN	0	-0.026	-0.007	22.335	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	435	GLU	-1	-0.827	-0.893	21.958	0.226	0.226	0.000	0.000	0.000	0.000
18	A	436	VAL	0	0.007	-0.004	24.203	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	437	ASN	0	-0.040	-0.037	26.251	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	438	THR	0	0.004	0.004	28.004	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	439	ALA	0	-0.014	-0.003	29.291	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	440	LYS	1	0.904	0.950	28.332	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	441	GLY	0	0.017	0.035	32.503	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	442	ASN	0	0.008	-0.009	33.187	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	443	ILE	0	-0.025	-0.012	32.934	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	444	SER	0	-0.014	-0.021	36.107	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	445	SER	0	-0.068	-0.027	38.463	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	446	LEU	0	0.015	0.006	37.936	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	447	GLN	0	-0.031	-0.021	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	448	GLY	0	0.052	0.036	42.356	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	449	ASP	-1	-0.865	-0.929	43.496	0.051	0.051	0.000	0.000	0.000	0.000
32	A	450	VAL	0	-0.046	-0.035	44.207	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	451	GLN	0	-0.075	-0.040	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	452	ALA	0	0.027	0.012	48.357	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	453	LEU	0	-0.060	-0.034	48.119	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	454	GLN	0	-0.056	-0.027	48.118	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	455	GLU	-1	-0.884	-0.944	51.750	0.022	0.022	0.000	0.000	0.000	0.000
38	A	456	ALA	0	-0.060	-0.016	54.365	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	457	GLY	0	-0.020	0.000	56.355	0.000	0.000	0.000	0.000	0.000	0.000
40	A	458	TYR	0	-0.044	-0.020	53.741	0.000	0.000	0.000	0.000	0.000	0.000
41	A	459	ILE	0	-0.016	-0.005	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	460	PRO	0	-0.002	0.001	60.818	0.001	0.001	0.000	0.000	0.000	0.000
43	A	461	GLU	-1	-0.772	-0.877	61.786	0.022	0.022	0.000	0.000	0.000	0.000
44	A	462	ALA	0	-0.012	0.010	63.670	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	463	PRO	0	-0.012	-0.016	67.166	0.000	0.000	0.000	0.000	0.000	0.000
46	A	464	ARG	1	0.825	0.898	61.595	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	465	ASP	-1	-0.807	-0.891	69.241	0.014	0.014	0.000	0.000	0.000	0.000
48	A	466	GLY	0	-0.024	-0.008	72.780	0.000	0.000	0.000	0.000	0.000	0.000
49	A	467	GLN	0	-0.054	-0.014	74.722	0.000	0.000	0.000	0.000	0.000	0.000
50	A	468	ALA	0	0.013	0.013	74.341	0.001	0.001	0.000	0.000	0.000	0.000
51	A	469	TYR	0	-0.051	-0.061	72.116	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	470	VAL	0	-0.013	-0.004	73.123	0.001	0.001	0.000	0.000	0.000	0.000
53	A	471	ARG	1	0.856	0.940	65.041	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	472	LYS	1	0.817	0.883	71.201	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	473	ASP	-1	-0.828	-0.904	70.882	0.011	0.011	0.000	0.000	0.000	0.000
56	A	474	GLY	0	0.029	0.028	66.913	0.000	0.000	0.000	0.000	0.000	0.000
57	A	475	GLU	-1	-0.899	-0.939	66.870	0.011	0.011	0.000	0.000	0.000	0.000
58	A	476	TRP	0	-0.041	-0.043	65.715	0.001	0.001	0.000	0.000	0.000	0.000
59	A	477	VAL	0	0.002	0.005	70.936	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	478	LEU	0	0.042	0.021	74.782	0.001	0.001	0.000	0.000	0.000	0.000
61	A	479	LEU	0	0.019	-0.005	77.094	0.000	0.000	0.000	0.000	0.000	0.000
62	A	480	SER	0	0.027	-0.010	78.600	0.000	0.000	0.000	0.000	0.000	0.000
63	A	481	THR	0	-0.026	-0.004	79.818	0.000	0.000	0.000	0.000	0.000	0.000
64	A	482	PHE	0	-0.005	-0.004	77.646	0.000	0.000	0.000	0.000	0.000	0.000
65	A	483	LEU	0	-0.062	-0.010	82.284	0.000	0.000	0.000	0.000	0.000	0.000
66	A	484	SER	0	-0.016	-0.022	85.190	0.000	0.000	0.000	0.000	0.000	0.000
67	A	485	PRO	0	-0.026	-0.001	86.890	0.000	0.000	0.000	0.000	0.000	0.000
68	A	486	ALA	0	0.013	0.016	84.760	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)