FMO DATABASE

FMODB ID: 49NMN

Calculation Name: 2CCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P07013

Base Structure: X-ray

Registration Date: 2023-06-21

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-867545.478662
FMO2-HF: Nuclear repulsion	819435.239945
FMO2-HF: Total energy	-48110.238717
FMO2-MP2: Total energy	-48246.37079

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:-6:MET)

Summations of interaction energy for fragment #1(A:-6: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.
0.591	4.024	1.733	-1.968	-3.199	-0.011

Interaction energy analysis for fragmet #1(A:-6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.003

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	-4	PRO	0	-0.004	-0.016	3.390	0.751	2.527	0.012	-0.789	-1.000	0.001
4	A	-3	ASN	0	0.035	-0.013	2.572	-2.394	-0.865	1.722	-1.167	-2.084	-0.012
5	A	-2	SER	0	-0.011	0.007	4.762	1.086	1.214	-0.001	-0.012	-0.115	0.000
6	A	-1	LEU	0	-0.028	-0.006	6.638	0.416	0.416	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.059	-0.015	7.350	0.123	0.123	0.000	0.000	0.000	0.000
8	A	2	THR	0	-0.034	-0.002	9.277	0.226	0.226	0.000	0.000	0.000	0.000
9	A	3	ASN	0	0.039	0.015	10.577	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	4	ARG	1	0.822	0.883	12.713	-0.327	-0.327	0.000	0.000	0.000	0.000
11	A	5	LEU	0	-0.029	-0.002	16.232	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	6	VAL	0	0.057	0.025	20.044	0.012	0.012	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.027	-0.012	22.558	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	8	SER	0	0.066	0.039	26.180	0.006	0.006	0.000	0.000	0.000	0.000
15	A	9	GLY	0	-0.011	-0.003	29.465	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	10	THR	0	0.024	0.017	32.500	0.005	0.005	0.000	0.000	0.000	0.000
17	A	11	VAL	0	-0.033	-0.002	33.368	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	12	CYS	0	-0.007	0.007	34.922	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.928	0.956	35.416	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.048	0.013	35.403	0.004	0.004	0.000	0.000	0.000	0.000
21	A	15	PRO	0	0.014	0.008	32.947	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	16	LEU	0	-0.010	0.009	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	17	ARG	1	0.923	0.961	31.565	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	18	LYS	1	0.909	0.943	31.840	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.031	0.023	29.873	0.007	0.007	0.000	0.000	0.000	0.000
26	A	20	SER	0	0.004	0.011	27.260	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	21	PRO	0	0.010	-0.027	29.472	0.005	0.005	0.000	0.000	0.000	0.000
28	A	22	SER	0	-0.015	0.004	25.029	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	23	GLY	0	0.027	0.027	26.793	0.007	0.007	0.000	0.000	0.000	0.000
30	A	24	ILE	0	-0.008	-0.003	23.077	0.010	0.010	0.000	0.000	0.000	0.000
31	A	25	PRO	0	-0.014	0.005	26.127	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	26	HIS	0	0.001	-0.006	25.987	0.004	0.004	0.000	0.000	0.000	0.000
33	A	27	CYS	0	-0.072	-0.026	27.699	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	28	GLN	0	0.018	0.010	28.319	0.003	0.003	0.000	0.000	0.000	0.000
35	A	29	PHE	0	0.022	0.007	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.021	-0.014	30.813	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	31	LEU	0	0.029	0.030	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	32	GLU	-1	-0.817	-0.894	31.589	0.033	0.033	0.000	0.000	0.000	0.000
39	A	33	HIS	0	0.001	0.016	30.283	0.001	0.001	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.918	0.936	32.427	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	35	SER	0	-0.051	-0.021	32.344	0.005	0.005	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.001	-0.008	35.068	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	37	GLN	0	-0.025	-0.024	30.359	0.010	0.010	0.000	0.000	0.000	0.000
44	A	38	GLU	-1	-0.811	-0.896	32.163	0.044	0.044	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.870	-0.933	31.567	0.020	0.020	0.000	0.000	0.000	0.000
46	A	40	ALA	0	-0.028	-0.014	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.021	0.023	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	42	PHE	0	-0.052	-0.019	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	43	HIS	0	-0.012	-0.006	35.660	0.003	0.003	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.837	0.913	33.533	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	45	GLN	0	-0.009	-0.016	36.348	0.006	0.006	0.000	0.000	0.000	0.000
52	A	46	ALA	0	0.017	0.017	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	47	TRP	0	-0.072	-0.067	33.677	0.002	0.002	0.000	0.000	0.000	0.000
54	A	48	CYS	0	-0.023	-0.011	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	49	GLN	0	-0.045	-0.017	31.897	0.004	0.004	0.000	0.000	0.000	0.000
56	A	50	MET	0	0.039	0.018	25.671	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	51	PRO	0	-0.039	-0.026	28.203	0.006	0.006	0.000	0.000	0.000	0.000
58	A	52	VAL	0	0.003	0.013	25.779	0.002	0.002	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.013	-0.010	23.929	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	54	VAL	0	0.064	0.039	23.255	0.012	0.012	0.000	0.000	0.000	0.000
61	A	55	SER	0	-0.008	-0.016	22.195	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	56	GLY	0	0.060	0.041	21.886	0.017	0.017	0.000	0.000	0.000	0.000
63	A	57	HIS	0	0.014	-0.013	22.978	0.003	0.003	0.000	0.000	0.000	0.000
64	A	58	GLU	-1	-0.833	-0.896	19.907	0.222	0.222	0.000	0.000	0.000	0.000
65	A	59	ASN	0	0.004	-0.029	20.942	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	60	GLN	0	-0.087	-0.057	24.173	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.003	0.013	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	62	ILE	0	0.068	0.041	25.934	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	63	THR	0	0.049	0.041	28.484	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.088	-0.076	30.319	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	65	SER	0	0.005	0.013	32.727	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.082	-0.025	30.655	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	67	THR	0	0.033	0.025	34.369	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	68	VAL	0	0.005	-0.004	37.199	0.003	0.003	0.000	0.000	0.000	0.000
75	A	69	GLY	0	0.015	0.009	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	70	SER	0	-0.044	-0.035	34.949	0.002	0.002	0.000	0.000	0.000	0.000
77	A	71	ARG	1	0.812	0.881	34.362	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.030	-0.011	29.004	0.003	0.003	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.015	-0.011	25.956	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	74	VAL	0	0.009	0.006	24.162	0.005	0.005	0.000	0.000	0.000	0.000
81	A	75	GLN	0	0.015	0.000	18.655	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.076	0.040	18.354	0.000	0.000	0.000	0.000	0.000	0.000
83	A	77	PHE	0	-0.022	0.006	15.410	0.006	0.006	0.000	0.000	0.000	0.000
84	A	78	ILE	0	0.008	-0.001	17.328	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	79	SER	0	-0.001	0.006	18.160	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	80	CYS	0	-0.020	-0.020	20.497	0.007	0.007	0.000	0.000	0.000	0.000
87	A	81	HIS	0	0.093	0.045	22.973	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.922	0.953	25.718	0.052	0.052	0.000	0.000	0.000	0.000
89	A	83	ALA	0	0.045	0.036	28.011	0.001	0.001	0.000	0.000	0.000	0.000
90	A	84	LYS	1	0.961	0.952	29.892	0.071	0.071	0.000	0.000	0.000	0.000
91	A	85	ASN	0	0.028	0.022	32.325	0.003	0.003	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.037	0.022	31.525	0.000	0.000	0.000	0.000	0.000	0.000
93	A	87	LEU	0	-0.045	-0.011	30.522	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	88	SER	0	0.016	0.023	27.918	0.011	0.011	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.877	0.917	28.217	0.019	0.019	0.000	0.000	0.000	0.000
96	A	90	MET	0	0.004	0.006	23.206	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	91	VAL	0	-0.023	-0.018	23.630	0.004	0.004	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.025	0.016	20.960	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	93	HIS	0	-0.018	-0.010	19.378	0.006	0.006	0.000	0.000	0.000	0.000
100	A	94	ALA	0	-0.032	-0.016	19.950	0.026	0.026	0.000	0.000	0.000	0.000
101	A	95	GLU	-1	-0.858	-0.924	15.347	0.387	0.387	0.000	0.000	0.000	0.000
102	A	96	GLN	0	-0.003	-0.011	19.305	0.045	0.045	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.041	-0.029	21.424	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	98	GLU	-1	-0.830	-0.884	23.998	0.213	0.213	0.000	0.000	0.000	0.000
105	A	99	LEU	0	0.000	-0.013	27.531	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.000	0.001	29.915	0.004	0.004	0.000	0.000	0.000	0.000
107	A	101	ASP	-1	-0.818	-0.881	32.670	0.071	0.071	0.000	0.000	0.000	0.000
108	A	102	SER	0	-0.021	-0.022	36.093	0.004	0.004	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.055	0.020	37.041	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.798	-0.873	39.034	0.084	0.084	0.000	0.000	0.000	0.000
111	A	105	LYS	1	0.817	0.878	40.199	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.034	-0.010	39.920	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	107	ALA	0	0.017	0.015	42.487	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.073	0.032	44.970	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.087	-0.039	45.592	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	110	LEU	0	-0.063	-0.033	45.557	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.916	-0.966	47.791	0.056	0.056	0.000	0.000	0.000	0.000
118	A	112	HIS	0	-0.020	-0.005	50.825	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	113	HIS	0	-0.078	-0.044	52.101	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	114	HIS	0	0.025	0.035	55.209	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	115	HIS	0	-0.047	-0.023	55.262	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:MET)