FMO DATABASE

FMODB ID: 391QL

Calculation Name: 2CY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CY9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CQR4

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1018073.186289
FMO2-HF: Nuclear repulsion	969182.500627
FMO2-HF: Total energy	-48890.685662
FMO2-MP2: Total energy	-49029.619757

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:13:LYS)

Summations of interaction energy for fragment #1(A:13:LYS)

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.
-22.496	-24.819	27.705	-12.151	-13.231	-0.133

Interaction energy analysis for fragmet #1(A:13:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.918

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	15	MET	0	0.026	0.021	1.861	-55.868	-61.809	24.734	-9.727	-9.066	-0.118
4	A	16	PHE	0	0.054	0.010	4.669	6.977	7.320	-0.001	-0.069	-0.273	0.000
5	A	17	LYS	1	0.889	0.937	7.451	27.355	27.355	0.000	0.000	0.000	0.000
6	A	18	VAL	0	0.110	0.075	8.863	2.563	2.563	0.000	0.000	0.000	0.000
7	A	19	PRO	0	-0.069	-0.045	10.925	1.827	1.827	0.000	0.000	0.000	0.000
8	A	20	GLY	0	-0.008	-0.031	14.032	0.250	0.250	0.000	0.000	0.000	0.000
9	A	21	PHE	0	-0.076	-0.037	16.591	0.418	0.418	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.804	-0.876	19.660	-12.530	-12.530	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.937	0.948	20.494	14.724	14.724	0.000	0.000	0.000	0.000
12	A	24	VAL	0	-0.054	-0.005	23.131	0.356	0.356	0.000	0.000	0.000	0.000
13	A	25	LEU	0	-0.050	-0.028	19.823	-0.916	-0.916	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.862	-0.916	20.504	-13.258	-13.258	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.828	0.907	13.185	20.516	20.516	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.108	0.072	16.899	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.027	-0.018	13.026	-0.185	-0.185	0.000	0.000	0.000	0.000
18	A	30	LEU	0	0.035	0.020	10.465	-1.199	-1.199	0.000	0.000	0.000	0.000
19	A	31	VAL	0	-0.098	-0.078	4.155	-2.541	-2.468	-0.001	-0.018	-0.054	0.000
20	A	32	SER	0	0.024	0.015	3.401	0.599	0.952	0.008	-0.118	-0.243	-0.001
21	A	33	ALA	0	-0.021	0.014	2.137	1.544	2.173	2.170	-0.968	-1.831	0.000
22	A	34	ALA	0	0.060	0.026	2.804	-7.640	-5.458	0.796	-1.248	-1.730	-0.014
23	A	35	PRO	0	0.009	0.008	5.194	-2.135	-2.097	-0.001	-0.003	-0.034	0.000
24	A	36	GLU	-1	-0.830	-0.912	8.009	-17.510	-17.510	0.000	0.000	0.000	0.000
25	A	37	LYS	1	0.839	0.902	8.633	21.970	21.970	0.000	0.000	0.000	0.000
26	A	38	LEU	0	-0.086	-0.047	5.931	-3.016	-3.016	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.007	0.022	7.136	1.355	1.355	0.000	0.000	0.000	0.000
28	A	40	CYS	0	0.019	0.020	7.527	-2.346	-2.346	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.838	-0.928	9.977	-17.082	-17.082	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.057	-0.015	13.170	-0.681	-0.681	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.931	0.985	14.750	16.741	16.741	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.003	0.014	19.731	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.834	-0.924	21.152	-12.790	-12.790	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.846	-0.945	25.062	-9.981	-9.981	0.000	0.000	0.000	0.000
35	A	47	GLN	0	0.006	-0.006	23.316	0.583	0.583	0.000	0.000	0.000	0.000
36	A	48	HIS	0	-0.109	-0.017	20.952	0.289	0.289	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.001	-0.038	25.301	0.119	0.119	0.000	0.000	0.000	0.000
38	A	50	ASN	0	0.042	0.026	28.041	0.125	0.125	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.914	0.935	31.235	9.010	9.010	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.055	-0.015	32.973	0.210	0.210	0.000	0.000	0.000	0.000
41	A	53	GLY	0	0.075	0.035	30.870	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.040	-0.027	28.137	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.022	-0.003	21.616	0.194	0.194	0.000	0.000	0.000	0.000
44	A	56	HIS	0	0.044	0.018	26.338	0.277	0.277	0.000	0.000	0.000	0.000
45	A	57	GLY	0	0.033	0.005	25.486	-0.390	-0.390	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.048	0.026	25.625	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	59	LEU	0	0.005	0.003	21.158	-0.362	-0.362	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.036	0.000	21.382	-0.582	-0.582	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.029	0.023	21.174	-0.506	-0.506	0.000	0.000	0.000	0.000
50	A	62	THR	0	0.005	0.013	21.392	-0.657	-0.657	0.000	0.000	0.000	0.000
51	A	63	LEU	0	-0.029	-0.023	16.773	-0.809	-0.809	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.059	-0.008	16.906	-0.920	-0.920	0.000	0.000	0.000	0.000
53	A	65	ASP	-1	-0.813	-0.936	17.724	-15.469	-15.469	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.046	-0.010	15.755	-1.448	-1.448	0.000	0.000	0.000	0.000
55	A	67	ILE	0	-0.035	-0.027	11.286	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	68	SER	0	0.083	0.046	13.292	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	69	THR	0	0.009	-0.001	13.680	-0.576	-0.576	0.000	0.000	0.000	0.000
58	A	70	MET	0	-0.065	-0.015	8.761	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.048	-0.011	9.149	-2.741	-2.741	0.000	0.000	0.000	0.000
60	A	72	LEU	0	0.033	-0.001	10.183	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.039	-0.007	10.056	0.807	0.807	0.000	0.000	0.000	0.000
62	A	74	CYS	0	-0.105	-0.042	6.243	-2.291	-2.291	0.000	0.000	0.000	0.000
63	A	75	THR	0	-0.032	-0.029	8.272	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.715	-0.819	10.193	-22.514	-22.514	0.000	0.000	0.000	0.000
65	A	77	ARG	1	0.796	0.855	11.987	19.604	19.604	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.018	-0.008	15.280	0.127	0.127	0.000	0.000	0.000	0.000
67	A	79	ALA	0	0.009	0.011	13.338	0.471	0.471	0.000	0.000	0.000	0.000
68	A	80	PRO	0	-0.002	0.016	14.289	0.393	0.393	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.036	0.007	16.362	0.795	0.795	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.069	-0.027	19.990	-0.126	-0.126	0.000	0.000	0.000	0.000
71	A	83	SER	0	0.048	-0.003	22.785	-0.177	-0.177	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.066	-0.041	23.816	0.372	0.372	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.873	-0.919	25.462	-10.389	-10.389	0.000	0.000	0.000	0.000
74	A	86	MET	0	0.023	0.003	22.349	-0.858	-0.858	0.000	0.000	0.000	0.000
75	A	87	ASN	0	-0.076	-0.008	24.657	0.407	0.407	0.000	0.000	0.000	0.000
76	A	88	ILE	0	0.028	-0.018	23.792	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	89	THR	0	-0.009	0.014	25.603	0.557	0.557	0.000	0.000	0.000	0.000
78	A	90	TYR	0	0.013	-0.016	25.413	-0.497	-0.497	0.000	0.000	0.000	0.000
79	A	91	MET	0	-0.036	-0.012	24.898	0.346	0.346	0.000	0.000	0.000	0.000
80	A	92	SER	0	0.027	0.017	25.667	0.298	0.298	0.000	0.000	0.000	0.000
81	A	93	PRO	0	-0.046	-0.015	26.455	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	94	ALA	0	0.026	0.002	23.503	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	95	LYS	1	0.969	0.987	25.523	9.120	9.120	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.009	0.037	25.440	-0.355	-0.355	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.029	-0.010	24.750	0.263	0.263	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.886	-0.922	22.885	-10.748	-10.748	0.000	0.000	0.000	0.000
87	A	99	GLU	-1	-0.811	-0.925	16.451	-15.500	-15.500	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.038	-0.009	17.264	0.142	0.142	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.012	-0.008	12.748	-0.745	-0.745	0.000	0.000	0.000	0.000
90	A	102	ILE	0	-0.023	-0.019	12.756	0.667	0.667	0.000	0.000	0.000	0.000
91	A	103	THR	0	-0.047	-0.007	11.260	-1.592	-1.592	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.102	0.063	11.423	0.990	0.990	0.000	0.000	0.000	0.000
93	A	105	HIS	0	0.034	-0.004	11.566	-1.652	-1.652	0.000	0.000	0.000	0.000
94	A	106	ILE	0	-0.088	-0.035	11.741	1.207	1.207	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.068	0.031	14.327	0.191	0.191	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.892	0.933	17.760	13.642	13.642	0.000	0.000	0.000	0.000
97	A	109	GLN	0	0.034	-0.011	12.972	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	110	GLY	0	-0.078	-0.053	18.100	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	111	LYN	0	0.142	0.109	20.809	-0.503	-0.503	0.000	0.000	0.000	0.000
100	A	112	THR	0	0.026	0.029	23.070	0.112	0.112	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.010	-0.004	22.644	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	ALA	0	-0.008	0.021	17.772	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	115	PHE	0	0.022	0.011	19.167	0.344	0.344	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.016	0.039	15.827	-0.776	-0.776	0.000	0.000	0.000	0.000
105	A	117	SER	0	0.051	-0.006	16.654	1.055	1.055	0.000	0.000	0.000	0.000
106	A	118	VAL	0	-0.096	-0.028	15.367	-0.749	-0.749	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.852	-0.932	16.224	-12.859	-12.859	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.024	0.016	16.086	-0.846	-0.846	0.000	0.000	0.000	0.000
109	A	121	THR	0	0.024	0.013	17.099	0.544	0.544	0.000	0.000	0.000	0.000
110	A	122	ASN	0	-0.014	-0.011	18.584	-0.562	-0.562	0.000	0.000	0.000	0.000
111	A	123	LYS	1	0.848	0.895	13.687	16.207	16.207	0.000	0.000	0.000	0.000
112	A	124	THR	0	-0.007	0.017	18.227	0.207	0.207	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.060	-0.065	21.241	0.184	0.184	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.085	0.063	19.926	0.271	0.271	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.874	0.919	20.826	9.820	9.820	0.000	0.000	0.000	0.000
116	A	128	LEU	0	0.004	0.013	20.851	-0.129	-0.129	0.000	0.000	0.000	0.000
117	A	129	ILE	0	-0.046	0.009	21.699	0.414	0.414	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.020	-0.003	22.007	0.445	0.445	0.000	0.000	0.000	0.000
119	A	131	GLN	0	-0.055	-0.015	19.962	-0.414	-0.414	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.086	0.038	21.180	0.610	0.610	0.000	0.000	0.000	0.000
121	A	133	ARG	1	0.881	0.945	20.666	11.158	11.158	0.000	0.000	0.000	0.000
122	A	134	HIS	0	-0.069	-0.036	18.885	0.644	0.644	0.000	0.000	0.000	0.000
123	A	135	THR	0	-0.044	-0.013	20.439	-0.538	-0.538	0.000	0.000	0.000	0.000
124	A	136	LYS	1	0.877	0.944	18.694	15.907	15.907	0.000	0.000	0.000	0.000
125	A	137	HIS	1	0.891	0.913	22.125	12.164	12.164	0.000	0.000	0.000	0.000
126	A	138	LEU	0	-0.031	-0.004	18.580	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	139	GLY	0	0.007	-0.001	21.972	0.632	0.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LYS)