FMO DATABASE

FMODB ID: 8N97Y

Calculation Name: 2CFX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CFX

Chain ID: A

ChEMBL ID:

UniProt ID: P96582

Base Structure: X-ray

Registration Date: 2023-09-27

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	140
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1154343.51869
FMO2-HF: Nuclear repulsion	1097736.50841
FMO2-HF: Total energy	-56607.01028
FMO2-MP2: Total energy	-56770.720134

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:1:MET)

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

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.
-14.794	-8.085	18.913	-6.168	-19.455	-0.042

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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

Sort

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	3	LEU	0	0.059	0.030	2.492	-2.455	-0.007	3.342	-1.535	-4.256	0.003
4	A	4	ASP	-1	-0.843	-0.903	3.861	0.088	0.236	0.009	0.010	-0.166	0.000
5	A	5	GLN	0	0.049	0.010	7.297	0.207	0.207	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	-0.004	9.472	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.755	-0.866	4.880	3.242	3.511	0.004	-0.073	-0.201	0.000
8	A	8	LEU	0	-0.027	-0.010	7.168	-0.312	-0.312	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.029	0.017	9.755	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.008	-0.004	8.073	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	-0.006	6.299	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.894	-0.925	10.275	0.083	0.083	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.832	-0.927	13.976	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.043	-0.027	9.967	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.911	0.963	12.373	-0.127	-0.127	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.767	0.879	15.829	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.820	-0.885	17.439	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.000	0.008	15.316	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.840	0.874	15.919	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.059	-0.015	15.831	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.008	-0.024	15.672	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.053	0.001	12.092	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.880	0.940	15.165	0.098	0.098	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.790	-0.855	18.542	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.036	0.024	11.443	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.050	0.030	15.711	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.917	0.953	16.504	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.872	0.966	17.285	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.015	-0.001	12.066	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.828	0.922	15.574	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.022	0.018	11.571	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.022	0.014	15.814	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.073	0.021	15.116	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.015	0.015	14.173	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.018	0.018	11.941	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.023	-0.014	10.302	0.079	0.079	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.026	-0.043	9.659	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.830	-0.884	7.427	-0.988	-0.988	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.814	0.876	5.692	-1.906	-1.906	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.025	0.003	4.661	-0.353	-0.244	-0.001	-0.003	-0.104	0.000
41	A	41	ARG	1	0.849	0.900	5.769	0.786	0.786	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.003	-0.017	2.166	-2.893	-2.348	1.471	-0.464	-1.552	-0.002
43	A	43	LEU	0	-0.005	-0.013	2.146	-4.914	-3.559	4.649	-2.124	-3.880	-0.008
44	A	44	GLU	-1	-0.779	-0.839	2.897	1.099	-0.277	0.014	1.575	-0.213	-0.001
45	A	45	SER	0	-0.055	-0.024	4.783	0.116	0.184	-0.001	-0.007	-0.060	0.000
46	A	46	PHE	0	-0.030	-0.020	2.201	-6.971	-4.317	8.049	-3.295	-7.408	-0.034
47	A	47	GLY	0	-0.011	0.007	4.248	0.486	0.577	-0.001	-0.022	-0.069	0.000
48	A	48	ILE	0	-0.043	-0.021	2.496	-0.009	0.389	1.378	-0.230	-1.546	0.000
49	A	49	ILE	0	-0.055	-0.033	6.052	0.417	0.417	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.948	0.969	8.050	0.390	0.390	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.017	0.002	10.831	0.030	0.030	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.069	-0.036	9.995	0.091	0.091	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.001	-0.014	14.743	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.019	-0.009	17.964	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.820	-0.880	21.228	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.001	-0.017	23.416	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.819	-0.903	27.119	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.073	0.022	27.981	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.967	0.999	31.885	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.810	0.881	33.886	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.038	-0.009	29.772	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.003	0.014	34.435	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.045	-0.011	32.483	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.074	-0.046	35.361	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.022	0.006	37.471	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.043	0.000	32.135	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.044	-0.004	33.896	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.032	0.028	29.856	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.038	-0.024	32.513	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.833	-0.908	32.691	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.001	-0.016	33.661	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.019	-0.025	34.272	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.022	-0.023	33.240	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.829	0.910	36.361	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.025	-0.036	38.901	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.035	0.030	36.255	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.818	-0.885	35.361	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.040	-0.108	30.606	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.769	-0.870	28.605	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.815	0.916	32.347	0.065	0.065	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.008	0.000	30.846	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.823	0.900	25.666	0.162	0.162	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.020	-0.030	30.190	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.019	0.009	31.916	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.024	0.013	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.033	-0.028	25.473	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.096	-0.048	29.381	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.042	-0.007	31.521	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.016	0.013	30.575	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.002	-0.016	30.481	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.000	0.005	27.740	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.811	-0.872	25.189	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.000	-0.010	23.602	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.022	-0.014	24.478	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.010	0.005	21.025	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.866	0.956	25.052	0.098	0.098	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.037	-0.018	24.995	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.009	-0.008	26.837	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.019	-0.006	28.432	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.022	-0.009	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.016	0.016	33.552	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	CYM	-1	-0.798	-0.777	31.605	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.001	-0.027	27.394	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.011	0.028	28.622	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.022	-0.009	27.973	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.851	0.927	27.759	0.083	0.083	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.003	0.005	29.709	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.031	-0.010	29.284	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.025	0.002	33.387	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.836	-0.932	36.927	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.056	-0.064	39.690	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	-0.008	41.253	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.834	-0.882	42.938	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.017	0.023	40.247	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.023	-0.016	38.124	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.893	-0.937	40.212	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.861	-0.920	42.382	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.007	-0.012	34.343	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.017	0.009	38.417	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.015	-0.010	40.787	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.849	0.922	38.790	0.069	0.069	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.069	-0.038	36.513	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.026	0.021	39.342	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.054	-0.028	41.602	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.040	-0.020	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.044	0.010	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.035	0.008	38.724	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.012	-0.006	36.709	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.011	0.016	37.923	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.004	-0.001	37.393	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.040	-0.028	35.548	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.032	-0.012	36.108	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.037	-0.012	31.571	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.014	35.842	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.049	-0.026	35.379	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.937	-0.964	28.304	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.031	-0.018	30.449	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.826	-0.918	25.957	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.056	-0.034	24.720	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.777	0.900	21.706	0.047	0.047	0.000	0.000	0.000	0.000

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