FMO DATABASE

FMODB ID: R9KK8

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	OptAll
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	-435407.096491
FMO2-HF: Nuclear repulsion	398941.095398
FMO2-HF: Total energy	-36466.001093
FMO2-MP2: Total energy	-36571.84098

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.
-6.62	-3.823	0.092	-1.349	-1.54	0.007

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 : 0.024 / q_NPA : 0.001

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	0.057	0.025	3.146	-4.658	-2.013	0.093	-1.331	-1.407	0.007
4	A	5	GLY	0	0.037	0.020	4.068	-0.794	-0.642	-0.001	-0.018	-0.133	0.000
5	A	6	THR	0	0.028	0.003	6.117	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.014	0.016	6.703	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.045	0.025	8.450	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.805	-0.878	10.094	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.009	0.002	11.812	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.010	-0.005	12.331	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.870	0.930	13.676	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.859	0.909	14.879	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.022	0.016	17.587	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.983	0.993	18.854	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.834	0.908	20.347	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.006	0.001	21.655	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.800	-0.869	23.496	0.172	0.172	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.007	0.012	24.805	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.040	0.021	25.820	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.001	0.010	27.981	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.869	0.883	26.328	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.833	-0.887	30.812	0.070	0.070	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.941	0.975	32.294	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.032	-0.007	34.035	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.943	0.967	32.403	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.062	-0.053	35.604	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.015	0.004	38.445	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.918	-0.967	38.855	0.079	0.079	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.000	-0.002	41.235	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.013	-0.011	42.550	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.036	0.021	44.394	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.018	0.002	45.525	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.013	-0.008	45.317	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.894	-0.944	48.216	0.038	0.038	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.071	-0.046	50.201	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.833	-0.905	51.941	0.030	0.030	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.002	0.010	52.924	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.018	-0.013	54.339	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.863	-0.937	56.491	0.033	0.033	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.794	0.873	52.758	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.009	0.000	57.072	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.044	0.022	60.567	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.035	-0.034	62.137	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.880	0.937	62.976	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.854	-0.927	64.789	0.022	0.022	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.874	0.953	64.547	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.942	0.973	65.700	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.003	0.007	68.878	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.047	0.023	70.750	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.017	-0.008	72.768	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.847	0.903	73.805	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.841	-0.891	74.848	0.018	0.018	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.028	-0.004	76.667	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.886	-0.949	78.506	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.805	-0.886	77.727	0.014	0.014	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.884	0.919	78.313	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.758	0.891	80.697	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.035	-0.007	84.228	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.914	-0.958	84.168	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.010	0.001	86.602	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.936	0.975	88.645	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.887	-0.956	89.389	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.028	-0.009	88.377	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.005	0.006	92.332	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.024	-0.016	93.615	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.013	0.005	95.269	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.895	-0.933	96.291	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.036	-0.029	98.147	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.807	-0.870	100.354	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.791	-0.878	100.641	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.878	0.925	99.894	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.805	0.889	103.924	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.854	0.906	103.662	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.045	-0.018	103.903	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.015	0.014	107.541	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.889	-0.943	109.892	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.055	-0.044	109.835	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.859	-0.910	109.268	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.773	0.870	112.608	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.092	0.054	115.778	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.029	-0.030	114.443	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.041	-0.006	114.594	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.941	-0.954	119.036	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.060	-0.032	118.574	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.099	-0.060	119.116	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.082	-0.038	122.096	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)