FMO DATABASE

FMODB ID: VQN71

Calculation Name: 2CA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CA1

Chain ID: A

ChEMBL ID:

UniProt ID: P69596

Base Structure: X-ray

Registration Date: 2023-09-23

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-807590.524926
FMO2-HF: Nuclear repulsion	761900.697105
FMO2-HF: Total energy	-45689.827821
FMO2-MP2: Total energy	-45817.242287

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:216:HIS)

Summations of interaction energy for fragment #1(A:216:HIS)

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.
-2.116	-0.779	-0.017	-0.606	-0.714	0.002

Interaction energy analysis for fragmet #1(A:216:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.011

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	218	LYS	1	0.910	0.955	3.872	-0.225	1.112	-0.017	-0.606	-0.714	0.002
4	A	219	ALA	0	0.037	0.009	6.446	-0.059	-0.059	0.000	0.000	0.000	0.000
5	A	220	ASP	-1	-0.785	-0.893	8.587	1.034	1.034	0.000	0.000	0.000	0.000
6	A	221	GLU	-1	-0.839	-0.926	7.091	0.465	0.465	0.000	0.000	0.000	0.000
7	A	222	MET	0	-0.066	-0.033	5.330	-0.266	-0.266	0.000	0.000	0.000	0.000
8	A	223	ALA	0	0.054	0.029	9.089	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	224	HIS	0	0.028	-0.003	12.560	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	225	ARG	1	0.849	0.944	8.607	-1.550	-1.550	0.000	0.000	0.000	0.000
11	A	226	ARG	1	0.980	0.974	13.940	-0.428	-0.428	0.000	0.000	0.000	0.000
12	A	227	TYR	0	0.107	0.051	15.803	0.094	0.094	0.000	0.000	0.000	0.000
13	A	228	CYS	0	-0.008	-0.006	17.018	0.068	0.068	0.000	0.000	0.000	0.000
14	A	229	LYS	1	0.900	0.944	12.604	-0.781	-0.781	0.000	0.000	0.000	0.000
15	A	230	ARG	1	0.832	0.956	12.087	-0.580	-0.580	0.000	0.000	0.000	0.000
16	A	231	THR	0	0.007	-0.009	8.928	0.043	0.043	0.000	0.000	0.000	0.000
17	A	232	ILE	0	0.022	0.014	11.504	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	233	PRO	0	-0.010	-0.002	9.048	0.218	0.218	0.000	0.000	0.000	0.000
19	A	234	PRO	0	0.036	0.006	8.726	-0.342	-0.342	0.000	0.000	0.000	0.000
20	A	235	ASN	0	-0.053	-0.020	11.609	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	236	TYR	0	-0.012	-0.006	13.006	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	237	ARG	1	0.853	0.932	15.130	-0.509	-0.509	0.000	0.000	0.000	0.000
23	A	238	VAL	0	0.014	0.001	17.277	0.082	0.082	0.000	0.000	0.000	0.000
24	A	239	ASP	-1	-0.791	-0.884	18.978	0.588	0.588	0.000	0.000	0.000	0.000
25	A	240	GLN	0	-0.071	-0.038	16.749	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	241	VAL	0	-0.073	-0.025	14.159	0.064	0.064	0.000	0.000	0.000	0.000
27	A	242	PHE	0	-0.059	-0.041	15.407	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	243	GLY	0	0.040	0.042	19.887	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	244	PRO	0	0.016	0.008	23.061	0.023	0.023	0.000	0.000	0.000	0.000
30	A	245	ARG	1	0.864	0.935	22.472	-0.519	-0.519	0.000	0.000	0.000	0.000
31	A	246	THR	0	-0.045	-0.037	27.133	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	247	LYS	1	0.885	0.911	30.115	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	248	GLY	0	-0.001	-0.001	33.198	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	249	LYS	1	0.843	0.913	30.652	-0.271	-0.271	0.000	0.000	0.000	0.000
35	A	250	GLU	-1	-0.884	-0.933	26.027	0.389	0.389	0.000	0.000	0.000	0.000
36	A	251	GLY	0	0.017	0.007	24.352	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	252	ASN	0	-0.100	-0.038	25.374	0.025	0.025	0.000	0.000	0.000	0.000
38	A	253	PHE	0	0.049	0.031	24.001	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	254	GLY	0	0.022	-0.012	24.613	0.050	0.050	0.000	0.000	0.000	0.000
40	A	255	ASP	-1	-0.702	-0.806	25.900	0.359	0.359	0.000	0.000	0.000	0.000
41	A	256	ASP	-1	-0.873	-0.954	26.145	0.368	0.368	0.000	0.000	0.000	0.000
42	A	257	LYS	1	0.796	0.890	24.270	-0.388	-0.388	0.000	0.000	0.000	0.000
43	A	258	MET	0	0.002	0.012	22.130	0.045	0.045	0.000	0.000	0.000	0.000
44	A	259	ASN	0	-0.060	-0.058	21.348	0.092	0.092	0.000	0.000	0.000	0.000
45	A	260	GLU	-1	-0.859	-0.914	21.169	0.479	0.479	0.000	0.000	0.000	0.000
46	A	261	GLU	-1	-0.846	-0.925	20.272	0.506	0.506	0.000	0.000	0.000	0.000
47	A	262	GLY	0	0.027	0.018	17.167	0.090	0.090	0.000	0.000	0.000	0.000
48	A	263	ILE	0	-0.037	-0.036	11.681	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	264	LYS	1	0.866	0.936	15.952	-0.721	-0.721	0.000	0.000	0.000	0.000
50	A	265	ASP	-1	-0.707	-0.812	18.006	0.386	0.386	0.000	0.000	0.000	0.000
51	A	266	GLY	0	-0.011	-0.007	20.584	0.027	0.027	0.000	0.000	0.000	0.000
52	A	267	ARG	1	0.758	0.815	21.581	-0.409	-0.409	0.000	0.000	0.000	0.000
53	A	268	VAL	0	0.012	0.002	17.745	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	269	THR	0	-0.019	-0.019	17.618	0.046	0.046	0.000	0.000	0.000	0.000
55	A	270	ALA	0	0.027	0.027	19.301	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	271	MET	0	0.051	0.021	22.505	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	272	LEU	0	-0.031	-0.016	15.801	0.010	0.010	0.000	0.000	0.000	0.000
58	A	273	ASN	0	-0.070	-0.030	19.737	0.005	0.005	0.000	0.000	0.000	0.000
59	A	274	LEU	0	0.000	0.011	21.636	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	275	VAL	0	-0.033	0.007	18.516	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	276	PRO	0	-0.023	0.005	20.228	0.011	0.011	0.000	0.000	0.000	0.000
62	A	277	SER	0	0.058	0.018	17.415	0.058	0.058	0.000	0.000	0.000	0.000
63	A	278	SER	0	-0.003	-0.027	14.834	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	279	HIS	0	0.038	0.017	16.767	0.000	0.000	0.000	0.000	0.000	0.000
65	A	280	ALA	0	0.028	0.029	20.690	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	281	CYS	0	-0.001	0.003	20.720	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	282	LEU	0	-0.072	-0.025	20.834	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	283	PHE	0	-0.015	-0.028	22.088	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	284	GLY	0	0.037	0.032	25.709	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	285	SER	0	-0.044	-0.024	25.943	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	286	ARG	1	0.898	0.939	28.139	-0.204	-0.204	0.000	0.000	0.000	0.000
72	A	287	VAL	0	0.002	0.004	27.095	0.009	0.009	0.000	0.000	0.000	0.000
73	A	288	THR	0	-0.046	-0.031	29.460	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	289	PRO	0	0.009	0.011	29.325	0.015	0.015	0.000	0.000	0.000	0.000
75	A	290	LYS	1	0.936	0.957	30.672	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	291	LEU	0	0.036	0.024	31.501	0.014	0.014	0.000	0.000	0.000	0.000
77	A	292	GLN	0	-0.009	-0.001	33.053	0.003	0.003	0.000	0.000	0.000	0.000
78	A	293	LEU	0	0.038	0.009	33.879	0.002	0.002	0.000	0.000	0.000	0.000
79	A	294	ASP	-1	-0.822	-0.882	30.974	0.224	0.224	0.000	0.000	0.000	0.000
80	A	295	GLY	0	0.026	0.012	29.389	0.011	0.011	0.000	0.000	0.000	0.000
81	A	296	LEU	0	-0.053	-0.022	26.609	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	297	HIS	1	0.779	0.870	27.524	-0.218	-0.218	0.000	0.000	0.000	0.000
83	A	298	LEU	0	0.021	-0.008	24.712	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	299	ARG	1	0.820	0.910	25.973	-0.211	-0.211	0.000	0.000	0.000	0.000
85	A	300	PHE	0	0.045	0.003	23.353	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	301	GLU	-1	-0.764	-0.840	26.609	0.245	0.245	0.000	0.000	0.000	0.000
87	A	302	PHE	0	0.042	0.011	25.777	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	303	THR	0	-0.062	-0.037	27.766	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	304	THR	0	-0.020	-0.021	25.318	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	305	VAL	0	-0.005	0.008	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	306	VAL	0	0.004	0.005	29.264	0.006	0.006	0.000	0.000	0.000	0.000
92	A	307	PRO	0	-0.022	0.004	31.999	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	308	CYS	0	0.012	-0.020	34.876	0.005	0.005	0.000	0.000	0.000	0.000
94	A	309	ASP	-1	-0.900	-0.947	36.994	0.138	0.138	0.000	0.000	0.000	0.000
95	A	310	ASP	-1	-0.847	-0.925	30.247	0.222	0.222	0.000	0.000	0.000	0.000
96	A	311	PRO	0	-0.008	-0.005	30.470	0.001	0.001	0.000	0.000	0.000	0.000
97	A	312	GLN	0	-0.077	-0.049	27.640	0.021	0.021	0.000	0.000	0.000	0.000
98	A	313	PHE	0	0.008	0.022	30.765	0.018	0.018	0.000	0.000	0.000	0.000
99	A	314	ASP	-1	-0.847	-0.931	32.860	0.182	0.182	0.000	0.000	0.000	0.000
100	A	315	ASN	0	-0.069	-0.028	28.093	0.027	0.027	0.000	0.000	0.000	0.000
101	A	316	TYR	0	0.039	0.003	25.394	0.029	0.029	0.000	0.000	0.000	0.000
102	A	317	VAL	0	0.022	0.025	29.462	0.014	0.014	0.000	0.000	0.000	0.000
103	A	318	LYS	1	0.822	0.899	32.308	-0.232	-0.232	0.000	0.000	0.000	0.000
104	A	319	ILE	0	-0.034	-0.022	25.691	0.011	0.011	0.000	0.000	0.000	0.000
105	A	320	CYS	0	-0.039	-0.035	29.269	0.017	0.017	0.000	0.000	0.000	0.000
106	A	321	ASP	-1	-0.864	-0.920	30.419	0.225	0.225	0.000	0.000	0.000	0.000
107	A	322	GLN	0	-0.026	-0.007	30.085	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	323	CYS	0	-0.056	-0.012	27.127	0.025	0.025	0.000	0.000	0.000	0.000
109	A	324	VAL	0	-0.028	-0.010	28.978	0.021	0.021	0.000	0.000	0.000	0.000
110	A	325	ASP	-1	-0.789	-0.868	30.546	0.234	0.234	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:216:HIS)