FMO DATABASE

FMODB ID: 9GYY2

Calculation Name: 4DCZ-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P47442

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	57
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-302203.260327
FMO2-HF: Nuclear repulsion	279561.034246
FMO2-HF: Total energy	-22642.226081
FMO2-MP2: Total energy	-22709.88578

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:148:ACE )

Summations of interaction energy for fragment #1(A:148: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.
-0.055	0.802	-0.007	-0.402	-0.449	0

Interaction energy analysis for fragmet #1(A:148:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	150	ASN	0	-0.002	-0.002	3.841	1.122	1.979	-0.007	-0.402	-0.449
4	A	151	LYS	1	0.965	0.976	7.296	0.146	0.146	0.000	0.000	0.000
5	A	152	ASP	-1	-0.918	-0.937	10.324	-0.365	-0.365	0.000	0.000	0.000
6	A	153	PRO	0	0.013	-0.004	13.305	0.040	0.040	0.000	0.000	0.000
7	A	154	ASP	-1	-0.899	-0.924	16.616	-0.146	-0.146	0.000	0.000	0.000
8	A	155	GLU	-1	-1.010	-1.018	15.224	-0.144	-0.144	0.000	0.000	0.000
9	A	156	LEU	0	-0.110	-0.018	12.408	0.034	0.034	0.000	0.000	0.000
10	A	157	ARG	1	0.963	0.944	15.254	0.103	0.103	0.000	0.000	0.000
11	A	158	SER	0	-0.011	0.019	15.344	-0.007	-0.007	0.000	0.000	0.000
12	A	159	LYS	1	0.908	0.961	13.505	-0.091	-0.091	0.000	0.000	0.000
13	A	160	VAL	0	-0.032	-0.021	15.715	0.019	0.019	0.000	0.000	0.000
14	A	161	PRO	0	-0.013	-0.010	19.488	-0.013	-0.013	0.000	0.000	0.000
15	A	162	GLY	0	0.001	-0.002	21.987	0.008	0.008	0.000	0.000	0.000
16	A	163	GLU	-1	-0.971	-0.972	21.174	0.010	0.010	0.000	0.000	0.000
17	A	164	VAL	0	0.000	0.002	18.850	-0.003	-0.003	0.000	0.000	0.000
18	A	165	THR	0	-0.038	-0.014	17.268	0.006	0.006	0.000	0.000	0.000
19	A	166	ALA	0	0.049	0.002	17.771	-0.016	-0.016	0.000	0.000	0.000
20	A	167	SER	0	-0.009	-0.014	12.789	-0.015	-0.015	0.000	0.000	0.000
21	A	168	ASP	-1	-0.811	-0.900	12.798	-0.100	-0.100	0.000	0.000	0.000
22	A	169	TRP	0	0.039	0.004	13.793	-0.053	-0.053	0.000	0.000	0.000
23	A	170	GLU	-1	-0.930	-0.979	13.301	-0.185	-0.185	0.000	0.000	0.000
24	A	171	ALA	0	-0.056	-0.007	8.762	-0.049	-0.049	0.000	0.000	0.000
25	A	172	LEU	0	-0.011	-0.004	9.392	-0.192	-0.192	0.000	0.000	0.000
26	A	173	VAL	0	0.009	0.013	11.887	-0.018	-0.018	0.000	0.000	0.000
27	A	174	GLY	0	-0.004	0.002	11.735	-0.064	-0.064	0.000	0.000	0.000
28	A	175	ASP	-1	-0.787	-0.827	10.179	-0.955	-0.955	0.000	0.000	0.000
29	A	176	THR	0	0.011	-0.014	12.133	0.058	0.058	0.000	0.000	0.000
30	A	177	ARG	1	0.761	0.829	9.688	0.871	0.871	0.000	0.000	0.000
31	A	178	TYR	0	-0.031	-0.052	11.612	0.088	0.088	0.000	0.000	0.000
32	A	179	GLY	0	0.039	0.001	16.347	0.051	0.051	0.000	0.000	0.000
33	A	180	TYR	0	-0.074	-0.035	17.935	-0.035	-0.035	0.000	0.000	0.000
34	A	181	PHE	0	0.029	0.008	15.944	0.002	0.002	0.000	0.000	0.000
35	A	182	ASP	-1	-0.863	-0.919	20.920	-0.121	-0.121	0.000	0.000	0.000
36	A	183	GLU	-1	-0.957	-0.988	24.689	-0.101	-0.101	0.000	0.000	0.000
37	A	184	THR	0	-0.076	-0.041	26.756	0.006	0.006	0.000	0.000	0.000
38	A	185	GLY	0	-0.051	-0.011	23.224	0.004	0.004	0.000	0.000	0.000
39	A	186	ASP	-1	-0.915	-0.952	22.647	-0.111	-0.111	0.000	0.000	0.000
40	A	187	TRP	0	-0.049	-0.015	15.547	-0.020	-0.020	0.000	0.000	0.000
41	A	188	SER	0	-0.004	0.000	20.366	0.024	0.024	0.000	0.000	0.000
42	A	189	TRP	0	0.002	-0.001	15.568	-0.029	-0.029	0.000	0.000	0.000
43	A	190	LYS	1	0.878	0.931	18.847	0.289	0.289	0.000	0.000	0.000
44	A	191	GLY	0	0.008	-0.013	20.880	0.010	0.010	0.000	0.000	0.000
45	A	192	TYR	0	-0.044	-0.034	20.748	0.005	0.005	0.000	0.000	0.000
46	A	193	PHE	0	0.005	0.010	15.335	-0.002	-0.002	0.000	0.000	0.000
47	A	194	ASP	-1	-0.809	-0.897	21.307	-0.071	-0.071	0.000	0.000	0.000
48	A	195	GLU	-1	-0.929	-0.962	24.110	-0.037	-0.037	0.000	0.000	0.000
49	A	196	GLN	0	-0.074	-0.052	24.610	0.011	0.011	0.000	0.000	0.000
50	A	197	GLY	0	0.044	0.027	21.168	0.008	0.008	0.000	0.000	0.000
51	A	198	LYS	1	0.845	0.919	19.524	0.090	0.090	0.000	0.000	0.000
52	A	199	TRP	0	0.001	0.043	17.695	0.001	0.001	0.000	0.000	0.000
53	A	200	VAL	0	-0.056	-0.025	19.792	0.003	0.003	0.000	0.000	0.000
54	A	201	TRP	0	0.041	0.009	17.787	-0.018	-0.018	0.000	0.000	0.000
55	A	202	ASN	0	0.012	0.000	23.581	0.020	0.020	0.000	0.000	0.000
56	A	203	GLU	-1	-0.970	-0.968	25.449	-0.130	-0.130	0.000	0.000	0.000
57	A	204	NME	0	-0.064	-0.036	28.555	0.007	0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:ACE )