FMO DATABASE

FMODB ID: R51N8

Calculation Name: 4AJ5-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q96BD8

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	81
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-369265.533137
FMO2-HF: Nuclear repulsion	336991.965896
FMO2-HF: Total energy	-32273.567241
FMO2-MP2: Total energy	-32366.604269

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:ACE )

Summations of interaction energy for fragment #1(A:2: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.
1.18	2.059	-0.007	-0.434	-0.438	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.002

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	4	SER	0	0.068	0.035	3.821	0.908	1.787	-0.007	-0.434	-0.438
4	A	5	ASP	-1	-0.838	-0.919	7.192	-0.208	-0.208	0.000	0.000	0.000
5	A	6	LEU	0	-0.026	-0.008	9.426	0.063	0.063	0.000	0.000	0.000
6	A	7	GLU	-1	-0.911	-0.971	8.047	-0.717	-0.717	0.000	0.000	0.000
7	A	8	GLN	0	-0.026	-0.021	5.559	0.328	0.328	0.000	0.000	0.000
8	A	9	LEU	0	0.006	0.020	8.669	0.149	0.149	0.000	0.000	0.000
9	A	10	CYS	0	-0.004	-0.005	12.388	0.080	0.080	0.000	0.000	0.000
10	A	11	SER	0	0.005	0.000	10.194	0.072	0.072	0.000	0.000	0.000
11	A	12	HIS	0	0.005	0.014	12.276	0.081	0.081	0.000	0.000	0.000
12	A	13	VAL	0	0.008	-0.005	13.785	0.046	0.046	0.000	0.000	0.000
13	A	14	ASN	0	-0.002	-0.009	15.063	0.056	0.056	0.000	0.000	0.000
14	A	15	GLU	-1	-0.917	-0.929	14.722	-0.069	-0.069	0.000	0.000	0.000
15	A	16	LYS	1	0.953	0.968	16.912	0.091	0.091	0.000	0.000	0.000
16	A	17	ILE	0	-0.001	-0.006	19.692	0.016	0.016	0.000	0.000	0.000
17	A	18	GLY	0	-0.002	-0.017	20.096	0.012	0.012	0.000	0.000	0.000
18	A	19	ASN	0	-0.030	-0.044	19.450	0.017	0.017	0.000	0.000	0.000
19	A	20	ILE	0	0.046	0.052	22.201	0.010	0.010	0.000	0.000	0.000
20	A	21	LYS	1	0.979	0.998	23.488	0.121	0.121	0.000	0.000	0.000
21	A	22	LYS	1	0.937	0.980	20.109	0.075	0.075	0.000	0.000	0.000
22	A	23	THR	0	-0.010	-0.021	26.192	0.006	0.006	0.000	0.000	0.000
23	A	24	LEU	0	-0.049	-0.014	28.272	0.004	0.004	0.000	0.000	0.000
24	A	25	SER	0	0.006	-0.007	29.691	0.004	0.004	0.000	0.000	0.000
25	A	26	LEU	0	0.009	0.008	29.639	0.003	0.003	0.000	0.000	0.000
26	A	27	ARG	1	0.902	0.943	32.156	0.038	0.038	0.000	0.000	0.000
27	A	28	ASN	0	0.007	0.009	34.244	0.003	0.003	0.000	0.000	0.000
28	A	29	CYS	0	0.016	0.003	34.200	0.002	0.002	0.000	0.000	0.000
29	A	30	GLY	0	0.024	0.034	36.587	0.002	0.002	0.000	0.000	0.000
30	A	31	GLN	0	-0.080	-0.043	38.237	0.001	0.001	0.000	0.000	0.000
31	A	32	GLU	-1	-0.832	-0.931	39.657	-0.028	-0.028	0.000	0.000	0.000
32	A	33	PRO	0	-0.005	0.004	41.419	0.000	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.027	-0.027	42.552	0.000	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.021	0.002	36.856	0.000	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.964	0.994	40.927	0.018	0.018	0.000	0.000	0.000
36	A	37	THR	0	-0.011	-0.001	42.186	0.001	0.001	0.000	0.000	0.000
37	A	38	VAL	0	-0.003	0.004	41.179	0.001	0.001	0.000	0.000	0.000
38	A	39	LEU	0	0.013	0.009	37.024	0.000	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.012	-0.023	41.184	0.002	0.002	0.000	0.000	0.000
40	A	41	LYS	1	0.942	0.979	44.282	0.022	0.022	0.000	0.000	0.000
41	A	42	ILE	0	0.014	0.022	39.576	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.014	-0.009	42.517	0.001	0.001	0.000	0.000	0.000
43	A	44	ASP	-1	-0.893	-0.962	43.253	-0.011	-0.011	0.000	0.000	0.000
44	A	45	GLU	-1	-0.987	-1.014	45.714	-0.016	-0.016	0.000	0.000	0.000
45	A	46	ILE	0	-0.005	-0.016	41.071	0.000	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.016	-0.006	44.736	0.001	0.001	0.000	0.000	0.000
47	A	48	VAL	0	0.014	0.020	47.480	0.001	0.001	0.000	0.000	0.000
48	A	49	ILE	0	-0.045	-0.007	44.619	0.001	0.001	0.000	0.000	0.000
49	A	50	ASN	0	0.007	0.004	45.988	0.001	0.001	0.000	0.000	0.000
50	A	51	GLU	-1	-0.834	-0.919	47.636	-0.004	-0.004	0.000	0.000	0.000
51	A	52	LEU	0	-0.041	-0.028	50.333	0.001	0.001	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.017	45.156	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.046	0.022	49.785	0.000	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.785	0.887	52.170	0.006	0.006	0.000	0.000	0.000
55	A	56	LEU	0	-0.001	0.007	49.944	0.000	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.945	-0.963	49.888	-0.002	-0.002	0.000	0.000	0.000
57	A	58	LEU	0	-0.023	-0.025	52.971	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.955	-0.983	56.481	-0.005	-0.005	0.000	0.000	0.000
59	A	60	ILE	0	-0.011	0.002	52.555	0.000	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.009	-0.007	55.816	0.000	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.042	-0.024	57.248	0.001	0.001	0.000	0.000	0.000
62	A	63	GLN	0	-0.020	-0.014	56.594	0.000	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.907	-0.929	56.853	-0.002	-0.002	0.000	0.000	0.000
64	A	65	GLN	0	0.006	0.000	59.163	0.001	0.001	0.000	0.000	0.000
65	A	66	THR	0	-0.024	-0.018	62.257	0.000	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.003	-0.009	60.869	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.060	-0.024	60.397	0.000	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.052	0.024	64.054	0.000	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.071	-0.031	65.553	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.804	0.899	64.284	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.919	-0.979	66.643	0.000	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.030	-0.015	69.773	0.000	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.067	-0.037	68.486	0.000	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.814	-0.881	68.332	0.000	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.017	-0.019	71.488	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.038	-0.021	74.420	0.000	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.912	-0.942	71.542	-0.003	-0.003	0.000	0.000	0.000
78	A	79	GLU	-1	-0.980	-0.972	74.636	0.000	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.986	-0.975	76.080	-0.001	-0.001	0.000	0.000	0.000
80	A	81	TYR	0	-0.117	-0.094	75.633	0.000	0.000	0.000	0.000	0.000
81	A	82	NME	0	-0.077	-0.017	80.879	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )