FMO DATABASE

FMODB ID: N1V7Q

Calculation Name: 1A32-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-546887.059145
FMO2-HF: Nuclear repulsion	511701.779166
FMO2-HF: Total energy	-35185.279979
FMO2-MP2: Total energy	-35290.266273

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:1:ACE )

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

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.
2.223	2.973	-0.005	-0.337	-0.408	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.006

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].
3	A	3	THR	0	0.033	0.039	3.858	1.205	1.955	-0.005	-0.337	-0.408
4	A	4	GLN	0	0.061	0.000	6.609	-0.031	-0.031	0.000	0.000	0.000
5	A	5	GLU	-1	-0.927	-0.957	10.002	-0.520	-0.520	0.000	0.000	0.000
6	A	6	ARG	1	0.988	0.988	8.115	0.715	0.715	0.000	0.000	0.000
7	A	7	LYS	1	0.936	0.961	8.430	0.592	0.592	0.000	0.000	0.000
8	A	8	ARG	1	0.876	0.922	10.049	0.403	0.403	0.000	0.000	0.000
9	A	9	GLU	-1	-0.798	-0.866	13.140	-0.395	-0.395	0.000	0.000	0.000
10	A	10	ILE	0	-0.026	-0.021	9.751	0.035	0.035	0.000	0.000	0.000
11	A	11	ILE	0	-0.055	-0.026	13.491	0.064	0.064	0.000	0.000	0.000
12	A	12	GLU	-1	-1.011	-1.022	15.697	-0.200	-0.200	0.000	0.000	0.000
13	A	13	GLN	0	0.040	0.016	15.833	-0.015	-0.015	0.000	0.000	0.000
14	A	14	PHE	0	-0.032	-0.022	15.296	0.021	0.021	0.000	0.000	0.000
15	A	15	LYS	1	0.882	0.994	18.813	0.219	0.219	0.000	0.000	0.000
16	A	16	VAL	0	0.005	-0.005	21.102	0.008	0.008	0.000	0.000	0.000
17	A	17	HIS	0	-0.004	-0.020	24.446	0.007	0.007	0.000	0.000	0.000
18	A	18	GLU	-1	-0.930	-0.962	27.494	-0.114	-0.114	0.000	0.000	0.000
19	A	19	ASN	0	-0.037	-0.019	26.116	-0.001	-0.001	0.000	0.000	0.000
20	A	20	ASP	-1	-0.888	-0.933	28.818	-0.110	-0.110	0.000	0.000	0.000
21	A	21	THR	0	-0.030	-0.033	29.898	0.004	0.004	0.000	0.000	0.000
22	A	22	GLY	0	0.052	0.044	31.893	0.004	0.004	0.000	0.000	0.000
23	A	23	SER	0	-0.032	-0.012	32.811	0.004	0.004	0.000	0.000	0.000
24	A	24	PRO	0	-0.004	-0.020	36.020	0.002	0.002	0.000	0.000	0.000
25	A	25	GLU	-1	-0.714	-0.865	39.458	-0.060	-0.060	0.000	0.000	0.000
26	A	26	VAL	0	0.064	0.041	35.734	0.002	0.002	0.000	0.000	0.000
27	A	27	GLN	0	-0.035	-0.013	35.109	0.006	0.006	0.000	0.000	0.000
28	A	28	ILE	0	-0.037	-0.023	39.136	0.003	0.003	0.000	0.000	0.000
29	A	29	ALA	0	0.026	0.012	41.291	0.003	0.003	0.000	0.000	0.000
30	A	30	ILE	0	0.021	0.023	36.429	0.002	0.002	0.000	0.000	0.000
31	A	31	LEU	0	-0.021	-0.014	40.967	0.003	0.003	0.000	0.000	0.000
32	A	32	THR	0	-0.020	-0.012	43.349	0.004	0.004	0.000	0.000	0.000
33	A	33	GLU	-1	-0.890	-0.922	42.946	-0.047	-0.047	0.000	0.000	0.000
34	A	34	GLN	0	0.040	0.012	40.270	0.002	0.002	0.000	0.000	0.000
35	A	35	ILE	0	-0.108	-0.061	45.144	0.003	0.003	0.000	0.000	0.000
36	A	36	ASN	0	0.000	-0.012	48.355	0.003	0.003	0.000	0.000	0.000
37	A	37	ASN	0	0.018	0.021	45.668	0.000	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.009	-0.006	47.922	0.002	0.002	0.000	0.000	0.000
39	A	39	ASN	0	0.002	-0.019	49.958	0.003	0.003	0.000	0.000	0.000
40	A	40	GLU	-1	-0.920	-0.948	50.976	-0.035	-0.035	0.000	0.000	0.000
41	A	41	HIS	0	0.026	0.018	51.083	0.001	0.001	0.000	0.000	0.000
42	A	42	LEU	0	-0.035	-0.040	52.867	0.002	0.002	0.000	0.000	0.000
43	A	43	ARG	1	0.907	0.982	55.607	0.030	0.030	0.000	0.000	0.000
44	A	44	VAL	0	0.000	-0.009	55.958	0.001	0.001	0.000	0.000	0.000
45	A	45	HIS	0	-0.042	-0.016	54.791	0.002	0.002	0.000	0.000	0.000
46	A	46	LYS	1	0.973	0.965	57.690	0.023	0.023	0.000	0.000	0.000
47	A	47	LYS	1	0.943	0.984	57.333	0.024	0.024	0.000	0.000	0.000
48	A	48	ASP	-1	-0.831	-0.901	53.300	-0.029	-0.029	0.000	0.000	0.000
49	A	49	HIS	0	0.075	0.024	55.260	0.000	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.024	-0.031	49.966	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.006	0.004	49.954	-0.002	-0.002	0.000	0.000	0.000
52	A	52	ARG	1	0.868	0.953	50.970	0.025	0.025	0.000	0.000	0.000
53	A	53	ARG	1	0.999	0.999	50.245	0.027	0.027	0.000	0.000	0.000
54	A	54	GLY	0	0.022	0.009	47.274	-0.001	-0.001	0.000	0.000	0.000
55	A	55	LEU	0	0.075	0.041	47.387	-0.002	-0.002	0.000	0.000	0.000
56	A	56	LEU	0	0.012	0.003	49.596	-0.001	-0.001	0.000	0.000	0.000
57	A	57	LYS	1	0.930	0.964	45.134	0.038	0.038	0.000	0.000	0.000
58	A	58	MET	0	0.014	0.020	44.095	-0.002	-0.002	0.000	0.000	0.000
59	A	59	VAL	0	0.038	0.025	46.192	-0.001	-0.001	0.000	0.000	0.000
60	A	60	GLY	0	-0.018	-0.017	48.782	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.938	0.958	38.225	0.060	0.060	0.000	0.000	0.000
62	A	62	ARG	1	0.982	0.974	44.444	0.040	0.040	0.000	0.000	0.000
63	A	63	ARG	1	0.950	0.985	46.024	0.033	0.033	0.000	0.000	0.000
64	A	64	ARG	1	0.968	0.989	42.683	0.046	0.046	0.000	0.000	0.000
65	A	65	LEU	0	0.016	0.012	40.053	0.000	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.009	0.011	43.894	-0.001	-0.001	0.000	0.000	0.000
67	A	67	ALA	0	-0.027	-0.008	46.839	0.001	0.001	0.000	0.000	0.000
68	A	68	TYR	0	-0.007	-0.006	39.170	0.000	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.026	0.001	42.847	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.918	0.971	44.878	0.035	0.035	0.000	0.000	0.000
71	A	71	ASN	0	-0.053	-0.033	47.108	0.002	0.002	0.000	0.000	0.000
72	A	72	LYS	1	0.909	0.975	39.131	0.059	0.059	0.000	0.000	0.000
73	A	73	ASP	-1	-0.846	-0.939	44.260	-0.049	-0.049	0.000	0.000	0.000
74	A	74	VAL	0	0.052	0.016	46.268	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.022	0.024	47.465	0.001	0.001	0.000	0.000	0.000
76	A	76	ARG	1	0.887	0.920	39.021	0.061	0.061	0.000	0.000	0.000
77	A	77	TYR	0	-0.068	-0.023	45.836	0.001	0.001	0.000	0.000	0.000
78	A	78	ARG	1	0.963	0.956	47.719	0.034	0.034	0.000	0.000	0.000
79	A	79	GLU	-1	-0.859	-0.909	47.014	-0.043	-0.043	0.000	0.000	0.000
80	A	80	ILE	0	-0.049	-0.026	43.867	0.000	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.041	-0.031	46.947	0.000	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.951	-0.963	50.103	-0.036	-0.036	0.000	0.000	0.000
83	A	83	LYS	1	0.936	0.964	44.870	0.050	0.050	0.000	0.000	0.000
84	A	84	LEU	0	-0.062	-0.025	45.034	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.006	0.019	49.198	0.001	0.001	0.000	0.000	0.000
86	A	86	LEU	0	-0.117	-0.050	48.551	0.001	0.001	0.000	0.000	0.000
87	A	87	NME	0	0.016	0.009	53.069	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE )