FMO DATABASE

FMODB ID: 66M4Z

Calculation Name: 1A32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A32

Chain ID: A

ChEMBL ID:

UniProt ID: P05766

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	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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-543087.786937
FMO2-HF: Nuclear repulsion	508073.446539
FMO2-HF: Total energy	-35014.340398
FMO2-MP2: Total energy	-35118.788606

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-3.041	0.795	4.708	-1.645	-6.898	-0.009

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.005

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	4	GLN	0	0.058	-0.001	2.753	-2.402	-0.148	0.534	-1.204	-1.583	-0.003
4	A	5	GLU	-1	-0.926	-0.957	5.213	0.144	0.333	-0.001	-0.007	-0.181	0.000
5	A	6	ARG	1	0.986	0.988	2.421	-1.133	-0.365	0.867	-0.254	-1.380	-0.001
6	A	7	LYS	1	0.931	0.958	2.051	-0.421	0.670	2.794	-1.182	-2.704	-0.003
7	A	8	ARG	1	0.880	0.924	3.107	1.234	0.199	0.191	1.150	-0.306	0.000
8	A	9	GLU	-1	-0.799	-0.866	6.413	0.101	0.101	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.029	-0.022	2.533	-0.690	-0.121	0.323	-0.148	-0.744	-0.002
10	A	11	ILE	0	-0.054	-0.026	6.232	0.023	0.023	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-1.009	-1.021	8.287	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.039	0.015	9.012	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.031	-0.022	8.443	0.028	0.028	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.880	0.994	11.504	0.193	0.193	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.005	-0.005	13.757	0.023	0.023	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.004	-0.020	17.168	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.928	-0.960	19.951	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.038	-0.019	18.681	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.888	-0.933	21.350	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.029	-0.032	22.389	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.048	0.042	24.687	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.031	-0.012	25.570	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.005	-0.021	28.772	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.710	-0.864	32.261	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.062	0.040	28.199	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.034	-0.013	27.900	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.041	-0.025	31.736	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.014	33.749	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.021	0.023	28.884	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	-0.015	33.445	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.021	-0.012	35.921	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.889	-0.922	35.420	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.043	0.013	32.981	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.107	-0.061	37.725	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.001	-0.013	40.877	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.020	0.022	38.236	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.010	-0.006	40.765	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.001	-0.020	42.664	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.919	-0.948	43.551	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.026	0.019	43.900	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.033	-0.040	45.682	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.906	0.981	48.424	0.027	0.027	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.000	-0.009	48.842	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.036	-0.013	47.911	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.969	0.964	50.742	0.024	0.024	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.944	0.984	50.658	0.030	0.030	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.830	-0.901	46.519	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.073	0.023	48.588	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.023	-0.031	43.354	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.005	0.005	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.869	0.953	43.985	0.026	0.026	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.999	0.999	43.517	0.027	0.027	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.019	0.008	40.418	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.077	0.042	40.370	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.011	0.002	42.455	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.925	0.963	38.427	0.027	0.027	0.000	0.000	0.000	0.000
57	A	58	MET	0	0.020	0.022	36.930	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.037	0.024	39.049	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.018	-0.017	41.786	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.939	0.959	31.177	0.035	0.035	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.983	0.975	37.377	0.025	0.025	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.948	0.984	38.816	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.965	0.988	35.956	0.017	0.017	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.015	0.012	33.031	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.011	0.012	36.850	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.027	-0.008	39.719	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.009	-0.006	32.726	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.030	0.002	35.776	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.916	0.971	37.959	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.052	-0.034	40.679	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.912	0.976	32.631	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.847	-0.939	37.643	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.048	0.015	39.600	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.022	0.023	40.692	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.886	0.920	32.078	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.068	-0.024	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.963	0.956	40.620	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.859	-0.908	39.848	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.052	-0.027	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.039	-0.031	39.589	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.950	-0.961	42.717	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.932	0.962	37.588	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.059	-0.024	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.008	0.026	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.095	-0.043	41.096	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:2:LEU)