FMO DATABASE

FMODB ID: Z65MN

Calculation Name: 4CMZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CMZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BXM0

Base Structure: X-ray

Registration Date: 2023-09-19

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	90
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-501621.548674
FMO2-HF: Nuclear repulsion	467191.851812
FMO2-HF: Total energy	-34429.696862
FMO2-MP2: Total energy	-34530.256197

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:14:ALA)

Summations of interaction energy for fragment #1(A:14: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.
-1.485	-0.055	-0.009	-0.665	-0.756	0.001

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.029

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	16	LEU	0	-0.031	-0.014	3.803	-0.889	0.541	-0.009	-0.665	-0.756	0.001
4	A	17	VAL	0	0.007	0.004	5.744	0.567	0.567	0.000	0.000	0.000	0.000
5	A	18	GLU	-1	-0.951	-0.972	8.494	-0.494	-0.494	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.020	-0.012	10.743	0.097	0.097	0.000	0.000	0.000	0.000
7	A	20	ILE	0	-0.005	-0.006	13.421	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	21	VAL	0	-0.016	-0.014	15.340	0.026	0.026	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.981	-0.977	18.153	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	23	THR	0	-0.004	-0.013	20.481	0.006	0.006	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.958	-0.971	22.282	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	25	ALA	0	-0.052	-0.024	24.856	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	26	GLN	0	0.077	0.033	26.479	0.000	0.000	0.000	0.000	0.000	0.000
14	A	27	THR	0	-0.011	-0.019	29.319	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	28	GLY	0	-0.033	-0.011	32.458	0.000	0.000	0.000	0.000	0.000	0.000
16	A	29	VAL	0	0.026	0.021	26.454	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	30	SER	0	-0.001	-0.006	29.828	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.024	-0.020	28.688	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	ILE	0	0.033	0.028	24.508	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.068	-0.016	25.639	0.016	0.016	0.000	0.000	0.000	0.000
21	A	34	VAL	0	0.050	0.025	24.599	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	35	ALA	0	-0.041	-0.032	24.169	0.010	0.010	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.030	0.025	25.062	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	37	GLY	0	0.032	0.006	26.518	0.013	0.013	0.000	0.000	0.000	0.000
25	A	38	GLY	0	-0.013	-0.005	28.066	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	39	LYS	1	0.903	0.940	28.465	0.116	0.116	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.911	-0.943	24.390	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	41	GLY	0	0.033	0.032	23.782	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	42	ILE	0	-0.029	-0.026	24.322	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	PHE	0	0.015	0.006	18.230	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	44	VAL	0	0.008	0.001	19.701	0.029	0.029	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.862	0.946	19.880	0.133	0.133	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.893	-0.952	21.193	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.003	0.003	20.529	0.018	0.018	0.000	0.000	0.000	0.000
35	A	48	ARG	1	0.916	0.970	23.830	0.096	0.096	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.835	-0.887	26.567	-0.098	-0.098	0.000	0.000	0.000	0.000
37	A	50	ASP	-1	-0.900	-0.944	27.492	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.142	-0.108	27.401	0.007	0.007	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.003	-0.024	27.713	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.049	0.031	25.045	0.000	0.000	0.000	0.000	0.000	0.000
41	A	54	ALA	0	0.043	0.055	23.006	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.844	0.914	23.018	0.074	0.074	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.051	-0.042	23.529	0.004	0.004	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.038	-0.014	19.238	0.006	0.006	0.000	0.000	0.000	0.000
45	A	58	SER	0	-0.022	-0.006	18.662	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.032	-0.022	18.956	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	60	GLN	0	-0.013	0.003	12.569	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	61	GLU	-1	-0.899	-0.964	16.796	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	62	GLY	0	-0.059	-0.028	15.532	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.839	-0.918	14.964	-0.392	-0.392	0.000	0.000	0.000	0.000
51	A	64	GLN	0	-0.031	-0.015	16.900	0.060	0.060	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.045	-0.021	19.545	0.008	0.008	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.011	0.002	20.043	0.012	0.012	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.048	-0.032	23.530	0.017	0.017	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.050	0.025	25.556	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.970	0.994	28.136	0.063	0.063	0.000	0.000	0.000	0.000
57	A	70	VAL	0	0.001	-0.004	30.228	0.000	0.000	0.000	0.000	0.000	0.000
58	A	71	PHE	0	0.017	0.008	30.468	0.005	0.005	0.000	0.000	0.000	0.000
59	A	72	PHE	0	-0.005	-0.020	35.370	0.000	0.000	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.945	-0.970	37.390	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.054	-0.039	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	75	PHE	0	0.004	0.025	36.820	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	76	LYS	1	0.966	0.985	41.847	0.047	0.047	0.000	0.000	0.000	0.000
64	A	77	TYR	0	0.051	0.011	43.878	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.861	-0.947	45.356	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.908	-0.943	40.592	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.006	-0.005	40.982	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.033	-0.013	41.875	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.938	0.970	40.527	0.052	0.052	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.004	0.001	35.264	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.003	-0.017	38.636	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	85	GLN	0	0.008	0.010	40.616	0.000	0.000	0.000	0.000	0.000	0.000
73	A	86	CYS	0	-0.105	-0.053	36.303	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	87	ALA	0	0.012	-0.011	36.057	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.947	-0.947	37.331	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	89	PRO	0	-0.048	-0.026	37.918	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	TYR	0	-0.041	-0.007	33.597	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.933	0.959	30.760	0.083	0.083	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.050	0.028	33.314	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	93	SER	0	-0.037	-0.011	33.030	0.002	0.002	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.014	-0.015	35.020	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	95	CYM	-1	-0.895	-0.926	35.088	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.025	-0.018	37.147	0.001	0.001	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.982	0.983	40.840	0.026	0.026	0.000	0.000	0.000	0.000
85	A	98	ARG	1	0.950	0.967	43.323	0.025	0.025	0.000	0.000	0.000	0.000
86	A	99	THR	0	-0.013	0.002	46.626	0.001	0.001	0.000	0.000	0.000	0.000
87	A	100	VAL	0	0.027	-0.002	48.323	0.000	0.000	0.000	0.000	0.000	0.000
88	A	101	PRO	0	0.009	-0.015	51.132	0.001	0.001	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.044	0.000	52.385	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.039	0.035	50.889	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:14:ALA)