FMO DATABASE

FMODB ID: Z6GGN

Calculation Name: 4ZQA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZQA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BR65

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-435034.101404
FMO2-HF: Nuclear repulsion	398568.402651
FMO2-HF: Total energy	-36465.698753
FMO2-MP2: Total energy	-36571.62854

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:SER)

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

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.
-9.948	-5.962	0.654	-2.29	-2.349	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.000

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	ALA	0	0.066	0.029	2.715	-7.502	-3.712	0.652	-2.245	-2.197	0.012
4	A	5	GLY	0	0.038	0.016	3.824	-1.221	-1.025	0.002	-0.045	-0.152	0.000
5	A	6	THR	0	0.028	0.007	5.891	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.001	0.005	6.942	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.032	0.015	8.037	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.806	-0.879	9.812	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.013	0.004	11.492	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.032	0.012	12.002	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.857	0.926	13.911	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.864	0.905	14.946	-0.118	-0.118	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.009	0.015	17.305	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	LYS	1	1.008	1.008	18.704	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.860	0.944	20.259	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.020	-0.001	21.348	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.759	-0.843	23.392	0.160	0.160	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.010	-0.004	24.704	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.014	-0.020	25.558	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.015	0.018	27.835	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.839	0.873	25.962	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.833	-0.894	30.679	0.059	0.059	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.945	0.981	32.184	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.022	-0.008	33.894	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.953	0.971	32.059	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.079	-0.062	35.373	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.027	-0.001	38.271	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.899	-0.951	39.105	0.073	0.073	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.005	0.000	41.174	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.022	-0.019	42.434	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.047	0.031	44.239	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.016	-0.001	45.679	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.015	-0.005	45.267	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.908	-0.953	47.767	0.033	0.033	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.079	-0.055	49.968	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.828	-0.905	51.722	0.026	0.026	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.020	0.000	52.855	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.003	-0.011	54.002	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.879	-0.942	56.207	0.030	0.030	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.789	0.871	52.920	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.016	-0.006	56.890	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.066	0.040	60.532	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.028	-0.022	62.231	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.925	0.959	62.687	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.892	-0.943	64.685	0.019	0.019	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.895	0.962	65.422	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.934	0.963	65.648	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.001	0.006	68.965	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.042	0.029	70.725	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.020	-0.016	72.616	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.843	0.901	73.607	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.809	-0.875	74.850	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.024	0.002	76.600	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.966	-1.012	78.322	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.800	-0.882	77.775	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.877	0.912	78.020	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.807	0.937	80.909	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.013	-0.007	84.125	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.912	-0.947	84.155	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.011	-0.007	86.613	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.938	0.967	88.558	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.919	-0.968	89.314	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.007	-0.006	88.779	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.025	0.001	92.424	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.020	-0.009	93.571	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.037	0.018	95.273	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.893	-0.933	96.370	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.059	-0.039	98.211	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.813	-0.884	100.274	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.785	-0.881	100.533	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.864	0.918	100.004	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.817	0.892	104.059	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.869	0.920	103.710	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.023	-0.008	103.899	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.014	0.016	107.585	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.862	-0.930	109.979	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.084	-0.050	109.805	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.878	-0.935	109.179	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.776	0.877	112.713	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.091	0.053	115.663	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.024	-0.023	114.485	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.063	-0.020	114.577	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.955	-0.964	119.050	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.072	-0.036	118.567	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.095	-0.056	119.208	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.049	-0.011	122.152	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:SER)