FMO DATABASE

FMODB ID: QYRKY

Calculation Name: 4K02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K02

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SX65

Base Structure: X-ray

Registration Date: 2023-09-20

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019435.898174
FMO2-HF: Nuclear repulsion	971209.37741
FMO2-HF: Total energy	-48226.520764
FMO2-MP2: Total energy	-48365.618089

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-6.581	-0.916	1.897	-3.034	-4.528	-0.019

Interaction energy analysis for fragmet #1(A:10:ALA)

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 : -0.018

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	12	ASP	-1	-0.771	-0.840	2.990	-1.839	0.423	0.056	-1.091	-1.227	0.001
4	A	13	PRO	0	0.001	-0.010	3.134	0.042	0.728	0.046	-0.208	-0.525	-0.001
5	A	14	PRO	0	0.007	0.008	4.105	0.028	0.159	-0.001	-0.008	-0.122	0.000
6	A	15	LEU	0	0.015	0.004	6.233	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	16	HIS	0	-0.005	0.002	2.465	-4.067	-1.528	1.797	-1.707	-2.629	-0.019
8	A	17	MET	0	0.002	-0.006	4.557	-0.574	-0.527	-0.001	-0.020	-0.025	0.000
9	A	18	LEU	0	-0.066	-0.028	7.347	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	19	GLY	0	-0.008	-0.004	8.131	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	20	PHE	0	-0.052	-0.027	7.241	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.926	-0.964	6.209	1.163	1.163	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.046	-0.044	5.441	-0.343	-0.343	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.892	-0.933	8.305	0.403	0.403	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.867	-0.905	11.463	0.322	0.322	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.006	-0.026	8.947	0.086	0.086	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.015	0.005	13.424	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.030	-0.003	16.922	0.026	0.026	0.000	0.000	0.000	0.000
19	A	28	THR	0	-0.044	-0.020	19.216	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.824	0.878	17.878	-0.356	-0.356	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.022	0.020	12.103	0.023	0.023	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.018	0.004	13.424	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	32	GLY	0	0.047	0.026	11.018	0.194	0.194	0.000	0.000	0.000	0.000
24	A	33	ARG	1	0.802	0.895	10.947	-0.751	-0.751	0.000	0.000	0.000	0.000
25	A	34	LEU	0	0.044	0.024	10.790	0.161	0.161	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.022	0.014	11.985	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	36	VAL	0	0.014	0.017	14.608	0.017	0.017	0.000	0.000	0.000	0.000
28	A	37	SER	0	0.055	0.025	14.056	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	38	PRO	0	0.031	-0.024	16.979	0.009	0.009	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.012	0.017	12.873	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	CYS	0	-0.010	0.032	13.936	0.033	0.033	0.000	0.000	0.000	0.000
32	A	41	CYS	0	-0.057	-0.018	15.895	0.007	0.007	0.000	0.000	0.000	0.000
33	A	42	GLN	0	0.031	0.020	19.663	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.016	-0.019	22.228	0.001	0.001	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.027	-0.009	24.930	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.916	0.963	23.730	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.039	0.026	23.458	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.007	0.000	16.517	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	48	HIS	0	0.025	0.017	17.668	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.050	0.017	18.504	0.032	0.032	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.006	-0.021	18.305	0.014	0.014	0.000	0.000	0.000	0.000
42	A	51	VAL	0	0.028	0.020	13.189	0.021	0.021	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.009	-0.005	14.466	0.070	0.070	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.015	-0.014	16.372	0.030	0.030	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.004	0.022	9.802	0.006	0.006	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.015	-0.004	11.615	0.058	0.058	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.021	-0.008	12.928	0.046	0.046	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.906	-0.967	14.110	0.254	0.254	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.044	-0.071	8.481	0.044	0.044	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.005	-0.015	10.639	0.007	0.007	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.009	0.008	12.814	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.042	-0.014	13.062	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	62	MET	0	0.016	0.014	8.317	0.046	0.046	0.000	0.000	0.000	0.000
54	A	63	GLY	0	0.059	0.024	12.730	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.011	0.012	15.945	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	65	HIS	0	-0.049	-0.012	12.983	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	66	MET	0	0.027	0.000	14.030	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.029	-0.008	16.746	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.135	-0.057	19.215	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.000	-0.007	20.121	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.016	-0.009	14.246	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.899	0.974	18.019	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.980	0.985	17.069	0.023	0.023	0.000	0.000	0.000	0.000
64	A	73	VAL	0	0.010	0.001	16.190	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	74	ALA	0	-0.025	-0.016	17.258	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.063	0.040	17.694	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.061	-0.039	19.137	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.000	-0.005	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.051	0.039	18.781	0.018	0.018	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.031	0.003	22.099	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	80	ILE	0	-0.028	-0.020	19.797	0.016	0.016	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.018	-0.001	23.545	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	82	HIS	0	0.011	-0.005	20.981	0.024	0.024	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.038	-0.024	25.398	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.938	0.964	26.228	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	85	SER	0	0.031	0.032	24.862	0.013	0.013	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.008	-0.002	21.323	0.001	0.001	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.884	-0.927	23.143	0.138	0.138	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.007	-0.018	20.093	0.016	0.016	0.000	0.000	0.000	0.000
80	A	89	GLY	0	-0.072	-0.026	20.238	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.830	-0.919	21.051	0.183	0.183	0.000	0.000	0.000	0.000
82	A	91	LEU	0	-0.043	-0.012	15.149	0.014	0.014	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.014	-0.003	16.116	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.040	-0.024	15.455	0.065	0.065	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.032	0.004	14.138	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.834	-0.921	15.699	0.356	0.356	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.000	0.009	16.091	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.019	0.001	17.873	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	PRO	0	-0.012	0.016	20.737	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.009	-0.018	22.878	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.024	-0.017	25.611	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.023	0.001	23.509	0.012	0.012	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.024	0.029	26.172	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.940	0.962	26.355	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.005	-0.011	26.432	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ILE	0	0.039	0.020	25.487	0.001	0.001	0.000	0.000	0.000	0.000
97	A	106	GLN	0	0.016	0.017	21.007	0.018	0.018	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.004	0.005	23.396	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	TRP	0	0.017	0.021	18.266	0.014	0.014	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.840	-0.915	21.556	0.198	0.198	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.042	-0.018	16.293	0.029	0.029	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.928	0.984	19.553	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.025	0.015	16.719	0.047	0.047	0.000	0.000	0.000	0.000
104	A	113	TRP	0	-0.007	-0.010	19.659	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.881	0.945	19.823	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.005	0.012	21.265	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.007	0.002	22.249	0.004	0.004	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.012	-0.029	21.802	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.927	0.956	25.424	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	119	ASP	-1	-0.853	-0.927	27.835	0.129	0.129	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.983	0.981	22.972	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.010	0.012	24.407	0.014	0.014	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.009	0.000	26.437	0.015	0.015	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.917	0.977	20.116	-0.282	-0.282	0.000	0.000	0.000	0.000
115	A	124	ILE	0	-0.013	-0.006	24.754	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.014	0.000	23.794	0.017	0.017	0.000	0.000	0.000	0.000
117	A	126	ILE	0	-0.047	-0.039	20.166	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.037	0.018	20.979	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.001	-0.001	22.671	0.022	0.022	0.000	0.000	0.000	0.000
120	A	129	SER	0	0.036	0.018	19.709	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.883	0.928	22.299	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.027	0.019	17.943	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	132	THR	0	-0.019	-0.012	21.190	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.002	0.002	17.268	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	134	ILE	0	0.003	0.010	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	135	CYS	0	-0.020	-0.004	21.438	0.011	0.011	0.000	0.000	0.000	0.000
127	A	136	ASN	0	-0.051	-0.035	22.038	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)