FMO DATABASE

FMODB ID: 6NMNZ

Calculation Name: 4CRH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CRH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TBC3

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	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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779287.602455
FMO2-HF: Nuclear repulsion	738801.114869
FMO2-HF: Total energy	-40486.487586
FMO2-MP2: Total energy	-40607.216143

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:17:MET)

Summations of interaction energy for fragment #1(A:17: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.
1.661	3.496	0.039	-0.468	-1.405	0.005

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.007

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	19	GLU	-1	-0.817	-0.908	3.254	0.622	2.094	0.020	-0.396	-1.096	0.005
4	A	20	VAL	0	-0.021	-0.010	6.873	-0.276	-0.276	0.000	0.000	0.000	0.000
5	A	21	ILE	0	0.002	0.005	9.718	0.173	0.173	0.000	0.000	0.000	0.000
6	A	22	HIS	0	-0.022	-0.028	12.917	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.004	-0.008	16.299	0.031	0.031	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.006	-0.012	19.169	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.001	-0.005	22.204	0.010	0.010	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.076	0.036	24.700	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	27	GLY	0	0.005	0.005	27.053	0.002	0.002	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.912	0.975	24.785	0.144	0.144	0.000	0.000	0.000	0.000
13	A	29	ARG	1	0.870	0.927	21.169	0.061	0.061	0.000	0.000	0.000	0.000
14	A	30	PHE	0	-0.017	-0.014	18.807	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	31	SER	0	0.043	0.037	14.183	0.040	0.040	0.000	0.000	0.000	0.000
16	A	32	THR	0	-0.019	-0.012	12.919	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	33	SER	0	0.061	0.043	7.530	0.089	0.089	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.924	0.929	7.449	0.058	0.058	0.000	0.000	0.000	0.000
19	A	35	GLN	0	0.001	0.015	3.246	-0.134	0.229	0.019	-0.072	-0.309	0.000
20	A	36	THR	0	-0.064	-0.033	8.087	0.146	0.146	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.026	-0.019	11.143	0.078	0.078	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.040	-0.035	10.466	0.090	0.090	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.039	-0.006	11.320	0.073	0.073	0.000	0.000	0.000	0.000
24	A	40	ILE	0	-0.063	-0.022	12.773	0.030	0.030	0.000	0.000	0.000	0.000
25	A	41	PRO	0	0.001	0.002	16.560	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.895	-0.955	17.700	0.028	0.028	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.005	0.021	17.928	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.060	0.006	20.575	0.015	0.015	0.000	0.000	0.000	0.000
29	A	45	PHE	0	0.005	-0.014	16.423	0.005	0.005	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.011	0.004	15.911	0.002	0.002	0.000	0.000	0.000	0.000
31	A	47	SER	0	0.004	0.006	16.955	0.033	0.033	0.000	0.000	0.000	0.000
32	A	48	LEU	0	-0.034	-0.002	18.021	0.019	0.019	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.016	-0.013	12.598	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	SER	0	0.006	0.023	14.146	0.045	0.045	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.010	-0.015	15.613	0.001	0.001	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.893	0.938	15.845	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.002	0.006	18.482	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.024	0.008	21.462	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	55	THR	0	-0.016	0.002	19.024	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.063	0.038	22.284	0.009	0.009	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.923	0.957	17.062	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.663	-0.780	22.738	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	59	GLU	-1	-0.869	-0.956	23.539	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.139	-0.088	21.417	0.004	0.004	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.001	0.005	19.337	0.009	0.009	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.077	-0.032	18.410	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.025	-0.019	15.982	0.016	0.016	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.006	-0.011	19.899	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.069	-0.038	20.058	0.005	0.005	0.000	0.000	0.000	0.000
50	A	66	ASP	-1	-0.903	-0.950	24.279	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.813	0.876	26.548	0.058	0.058	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.756	-0.856	28.458	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.019	-0.008	26.602	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	70	THR	0	-0.066	-0.042	27.115	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.024	-0.022	27.002	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	72	PHE	0	0.040	0.014	19.595	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	73	ALA	0	-0.016	-0.007	22.273	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.056	-0.034	21.826	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.074	0.056	20.397	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	76	LEU	0	-0.003	0.002	15.682	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	77	ASN	0	-0.004	-0.028	17.252	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	78	PHE	0	0.035	0.039	18.252	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.018	-0.001	15.154	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.894	0.939	13.459	0.420	0.420	0.000	0.000	0.000	0.000
65	A	81	THR	0	-0.029	-0.023	13.916	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.881	0.964	11.698	0.527	0.527	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.871	-0.934	17.740	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.053	-0.022	21.273	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	85	ASH	0	0.003	-0.014	24.216	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	86	PRO	0	0.050	0.025	25.657	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.873	0.941	23.349	0.207	0.207	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.050	0.013	29.295	0.004	0.004	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.078	-0.023	30.180	0.003	0.003	0.000	0.000	0.000	0.000
74	A	90	HIS	0	0.034	0.012	33.332	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.046	0.031	35.684	0.001	0.001	0.000	0.000	0.000	0.000
76	A	92	SER	0	0.074	0.034	32.232	0.002	0.002	0.000	0.000	0.000	0.000
77	A	93	SER	0	0.064	0.021	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	LEU	0	0.006	0.005	25.435	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.008	0.012	27.907	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	96	HIS	0	0.021	0.007	29.130	0.002	0.002	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.786	-0.871	26.544	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.030	-0.023	24.670	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	GLN	0	-0.010	-0.018	25.153	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	PHE	0	-0.008	0.015	26.031	0.008	0.008	0.000	0.000	0.000	0.000
85	A	101	TYR	0	-0.004	-0.018	22.042	0.001	0.001	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.053	0.035	22.314	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.010	-0.009	19.163	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	THR	0	0.061	0.020	21.945	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	105	PRO	0	-0.023	-0.016	19.357	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.001	0.007	21.854	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	VAL	0	0.035	0.019	23.527	0.003	0.003	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.981	0.999	23.300	0.081	0.081	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.865	0.925	20.841	0.185	0.185	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.010	-0.019	26.676	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	111	GLN	0	0.059	0.033	29.157	0.003	0.003	0.000	0.000	0.000	0.000
96	A	112	LEU	0	0.006	-0.002	28.952	0.003	0.003	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.920	0.956	28.927	0.124	0.124	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.913	-0.952	32.468	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.899	-0.952	35.048	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.119	-0.067	32.353	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.945	-0.961	36.526	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	118	ARG	1	0.800	0.900	38.746	0.050	0.050	0.000	0.000	0.000	0.000
103	A	119	SER	0	0.034	0.015	41.461	0.000	0.000	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.026	0.015	44.370	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)