FMO DATABASE

FMODB ID: YY672

Calculation Name: 4R8O-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8O

Chain ID: A

ChEMBL ID:

UniProt ID: A6KZN2

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	100
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-749562.762022
FMO2-HF: Nuclear repulsion	706667.193163
FMO2-HF: Total energy	-42895.568858
FMO2-MP2: Total energy	-43016.421561

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:29:ACE )

Summations of interaction energy for fragment #1(A:29: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.
0.288	1.594	1.448	-1.348	-1.406	-0.003

Interaction energy analysis for fragmet #1(A:29:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.028

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

Sort

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	31	ASN	0	-0.062	-0.030	3.852	0.748	1.811	-0.005	-0.526	-0.532	-0.001
4	A	32	LEU	0	-0.067	-0.030	2.345	0.886	0.873	1.445	-0.708	-0.724	-0.001
5	A	33	ILE	0	0.018	0.011	5.748	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	34	TYR	0	0.041	0.015	3.661	-0.381	-0.125	0.008	-0.114	-0.150	-0.001
7	A	35	ASN	0	-0.053	-0.030	9.907	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	36	ALA	0	0.042	0.028	13.544	0.046	0.046	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.936	-0.958	15.292	0.033	0.033	0.000	0.000	0.000	0.000
10	A	38	GLU	-1	-0.940	-0.984	18.814	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	39	VAL	0	0.002	-0.013	20.958	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	40	ASN	0	-0.055	-0.038	24.398	0.000	0.000	0.000	0.000	0.000	0.000
13	A	41	GLY	0	0.019	0.024	23.837	0.002	0.002	0.000	0.000	0.000	0.000
14	A	42	VAL	0	-0.010	0.004	20.948	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.031	0.011	15.750	0.003	0.003	0.000	0.000	0.000	0.000
16	A	44	VAL	0	0.025	0.018	18.518	0.019	0.019	0.000	0.000	0.000	0.000
17	A	45	SER	0	-0.037	-0.028	16.810	0.018	0.018	0.000	0.000	0.000	0.000
18	A	46	GLU	-1	-0.899	-0.947	9.984	0.129	0.129	0.000	0.000	0.000	0.000
19	A	47	THR	0	-0.047	-0.014	12.690	0.065	0.065	0.000	0.000	0.000	0.000
20	A	48	ILE	0	0.036	0.018	6.155	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	49	PHE	0	-0.017	-0.023	9.329	0.063	0.063	0.000	0.000	0.000	0.000
22	A	50	LYS	1	0.952	0.981	7.560	-0.473	-0.473	0.000	0.000	0.000	0.000
23	A	51	MET	0	-0.008	-0.013	9.752	0.018	0.018	0.000	0.000	0.000	0.000
24	A	52	GLU	-1	-0.907	-0.926	12.363	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	53	GLY	0	0.011	-0.005	14.832	0.018	0.018	0.000	0.000	0.000	0.000
26	A	54	THR	0	-0.009	-0.021	16.340	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	55	MET	0	-0.040	-0.008	17.709	0.008	0.008	0.000	0.000	0.000	0.000
28	A	56	LEU	0	0.018	0.016	12.994	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	57	THR	0	-0.049	-0.026	12.752	0.032	0.032	0.000	0.000	0.000	0.000
30	A	58	ASN	0	0.040	0.014	12.609	0.016	0.016	0.000	0.000	0.000	0.000
31	A	59	TYR	0	-0.039	-0.024	6.496	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	60	MET	0	-0.040	-0.029	8.994	0.111	0.111	0.000	0.000	0.000	0.000
33	A	61	LYS	1	0.951	0.988	11.308	-0.196	-0.196	0.000	0.000	0.000	0.000
34	A	62	HIS	0	-0.005	-0.013	10.027	0.125	0.125	0.000	0.000	0.000	0.000
35	A	63	ASN	0	-0.046	-0.031	13.937	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	64	TYR	0	0.000	0.012	12.130	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	65	LYS	1	0.910	0.962	18.753	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	66	TYR	0	0.023	0.015	18.524	0.011	0.011	0.000	0.000	0.000	0.000
39	A	67	ASP	-1	-0.820	-0.908	24.192	0.055	0.055	0.000	0.000	0.000	0.000
40	A	68	ALA	0	0.005	-0.014	27.619	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	69	ASN	0	-0.039	-0.024	29.319	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	70	ASN	0	0.000	0.012	25.824	0.000	0.000	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.042	-0.004	23.358	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.905	0.953	14.508	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.014	0.002	21.324	0.003	0.003	0.000	0.000	0.000	0.000
46	A	74	GLU	-1	-0.952	-0.990	20.223	0.147	0.147	0.000	0.000	0.000	0.000
47	A	75	ASP	-1	-0.841	-0.922	13.646	0.328	0.328	0.000	0.000	0.000	0.000
48	A	76	GLU	-1	-0.857	-0.924	16.307	0.207	0.207	0.000	0.000	0.000	0.000
49	A	77	ALA	0	0.050	0.036	12.928	0.007	0.007	0.000	0.000	0.000	0.000
50	A	78	GLN	0	-0.046	-0.048	14.468	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.993	0.996	13.705	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	80	TRP	0	0.003	0.012	14.016	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.114	-0.075	15.753	0.021	0.021	0.000	0.000	0.000	0.000
54	A	82	SER	0	0.100	0.033	17.549	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.019	-0.010	19.267	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	84	LYS	1	0.912	0.972	21.941	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	85	ASN	0	-0.036	-0.021	21.322	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	86	ARG	1	0.922	0.971	20.889	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	87	TRP	0	0.070	0.041	13.807	0.018	0.018	0.000	0.000	0.000	0.000
60	A	88	GLU	-1	-0.947	-0.974	18.433	0.167	0.167	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.002	0.009	18.114	0.029	0.029	0.000	0.000	0.000	0.000
62	A	90	ASN	0	-0.008	-0.006	14.244	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	91	LEU	0	0.003	0.005	13.706	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.011	0.005	17.213	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	93	ILE	0	0.027	0.036	14.179	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	94	ARG	1	0.932	0.961	18.627	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	95	TYR	0	0.005	0.002	15.537	0.004	0.004	0.000	0.000	0.000	0.000
68	A	96	THR	0	0.014	0.011	22.533	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	97	TYR	0	-0.026	-0.021	21.959	0.001	0.001	0.000	0.000	0.000	0.000
70	A	98	GLY	0	0.022	0.014	27.541	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	99	ASN	0	-0.034	-0.045	30.189	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	100	LYS	1	0.918	0.944	31.108	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	101	SER	0	0.041	0.044	27.808	0.002	0.002	0.000	0.000	0.000	0.000
74	A	102	MET	0	0.049	0.050	19.675	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	103	THR	0	-0.017	-0.022	24.633	0.003	0.003	0.000	0.000	0.000	0.000
76	A	104	THR	0	-0.021	-0.020	19.483	0.007	0.007	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.908	-0.949	21.784	0.124	0.124	0.000	0.000	0.000	0.000
78	A	106	TYR	0	0.023	0.017	15.960	0.027	0.027	0.000	0.000	0.000	0.000
79	A	107	TYR	0	-0.020	-0.009	20.224	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	108	LYS	1	0.929	0.959	18.304	-0.258	-0.258	0.000	0.000	0.000	0.000
81	A	109	TRP	0	-0.016	0.005	20.934	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	110	ASN	0	0.007	-0.012	22.831	0.004	0.004	0.000	0.000	0.000	0.000
83	A	111	SER	0	0.032	0.013	25.153	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.929	0.951	27.085	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	113	LYS	1	0.951	0.978	29.653	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	114	LYS	1	0.898	0.968	27.969	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.887	-0.936	27.669	0.096	0.096	0.000	0.000	0.000	0.000
88	A	116	TYR	0	-0.042	-0.046	19.792	0.014	0.014	0.000	0.000	0.000	0.000
89	A	117	ILE	0	-0.031	-0.026	24.884	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	118	LEU	0	0.048	0.028	24.450	0.015	0.015	0.000	0.000	0.000	0.000
91	A	119	VAL	0	-0.001	0.002	22.055	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	120	PRO	0	-0.025	0.001	23.891	0.007	0.007	0.000	0.000	0.000	0.000
93	A	121	GLU	-1	-0.946	-0.984	24.454	0.156	0.156	0.000	0.000	0.000	0.000
94	A	122	MET	0	-0.017	-0.018	18.197	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	THR	0	-0.025	-0.005	21.483	0.015	0.015	0.000	0.000	0.000	0.000
96	A	124	VAL	0	-0.008	0.007	20.225	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	125	THR	0	-0.012	-0.011	23.329	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	126	MET	0	-0.039	-0.019	21.023	0.002	0.002	0.000	0.000	0.000	0.000
99	A	127	ASP	-1	-0.905	-0.957	25.100	0.053	0.053	0.000	0.000	0.000	0.000
100	A	128	NME	0	-0.047	-0.010	25.347	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE )