FMO DATABASE

FMODB ID: 6NRRZ

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	OptH
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	-434422.041183
FMO2-HF: Nuclear repulsion	397957.099557
FMO2-HF: Total energy	-36464.941626
FMO2-MP2: Total energy	-36570.883155

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.
-10.052	-6.036	0.64	-2.317	-2.338	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 : 0.022 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ALA	0	0.077	0.033	2.717	-7.241	-3.421	0.638	-2.272	-2.186	0.012
4	A	5	GLY	0	0.039	0.016	3.863	-1.349	-1.153	0.002	-0.045	-0.152	0.000
5	A	6	THR	0	0.027	0.008	5.921	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.004	0.002	7.135	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.016	0.010	8.086	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.881	-0.955	9.856	0.100	0.100	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.008	0.009	11.543	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.038	0.013	12.408	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.865	0.947	13.750	-0.260	-0.260	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.932	0.955	15.225	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.023	0.022	17.355	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	15	LYS	1	1.004	1.009	18.754	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.907	0.970	20.304	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.011	-0.008	21.858	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.814	-0.899	23.442	0.124	0.124	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.066	-0.046	24.535	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.030	-0.028	25.424	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.032	0.028	27.884	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.903	0.944	25.770	-0.130	-0.130	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.863	-0.926	30.731	0.067	0.067	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.929	0.969	32.231	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.027	-0.007	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.942	0.974	31.872	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.014	-0.019	35.607	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.039	-0.006	38.320	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.896	-0.952	39.154	0.059	0.059	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.020	0.009	41.221	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.025	-0.021	42.480	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.032	0.026	44.286	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.004	-0.011	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.016	-0.004	45.398	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.930	-0.964	47.685	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.065	-0.037	50.092	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.876	-0.937	51.770	0.028	0.028	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.046	-0.015	52.905	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.006	-0.004	54.110	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.892	-0.944	56.254	0.027	0.027	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.857	0.912	53.002	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.015	-0.009	57.033	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.085	0.044	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.045	-0.024	62.055	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.914	0.951	62.304	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.887	-0.943	64.730	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.903	0.971	65.915	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.933	0.961	65.706	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.001	0.008	69.046	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.052	0.034	70.764	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.031	-0.021	72.662	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.889	0.931	73.416	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.909	-0.941	74.901	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.022	-0.021	76.644	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.980	-1.008	78.225	0.015	0.015	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.806	-0.896	77.994	0.015	0.015	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.953	0.971	78.657	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.864	0.947	81.846	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.014	-0.001	84.108	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.914	-0.948	84.000	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.016	-0.010	86.653	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.925	0.959	88.603	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.914	-0.963	89.133	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.007	-0.001	88.828	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.023	0.003	92.468	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.030	-0.014	93.631	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.037	0.016	95.350	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.951	-0.963	96.048	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.089	-0.061	98.255	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.926	-0.967	100.314	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.884	-0.948	100.483	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.952	0.967	101.746	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.897	0.960	104.104	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.985	1.001	105.339	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.027	-0.015	104.006	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.005	0.007	107.629	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.927	-0.965	110.023	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.039	-0.030	109.483	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.949	-0.978	108.912	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.903	0.951	113.238	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.073	0.045	115.517	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.002	-0.003	114.526	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.062	-0.026	114.435	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.970	-0.969	119.094	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.077	-0.039	118.532	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.108	-0.059	119.365	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.024	0.003	122.196	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)