FMO DATABASE

FMODB ID: R9Z98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-780635.514899
FMO2-HF: Nuclear repulsion	740148.553376
FMO2-HF: Total energy	-40486.961524
FMO2-MP2: Total energy	-40607.681269

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.
0.546	3.634	-0.017	-1.731	-1.34	0.008

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 : 0.045 / q_NPA : 0.028

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	-0.804	-0.872	3.866	-2.316	0.682	-0.016	-1.724	-1.258	0.008
4	A	20	VAL	0	-0.013	-0.007	7.200	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	21	ILE	0	-0.001	0.005	9.924	0.218	0.218	0.000	0.000	0.000	0.000
6	A	22	HIS	0	-0.012	-0.022	13.442	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.010	-0.009	16.043	0.046	0.046	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.020	-0.026	19.459	0.002	0.002	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.008	0.005	23.005	0.009	0.009	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.071	0.038	25.609	0.004	0.004	0.000	0.000	0.000	0.000
11	A	27	GLY	0	0.004	0.013	27.609	0.015	0.015	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.894	0.960	25.306	0.308	0.308	0.000	0.000	0.000	0.000
13	A	29	ARG	1	0.819	0.899	21.496	0.293	0.293	0.000	0.000	0.000	0.000
14	A	30	PHE	0	-0.003	-0.005	19.733	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	31	SER	0	0.019	0.005	14.564	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	32	THR	0	-0.009	0.002	13.389	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	33	SER	0	0.078	0.060	8.073	0.063	0.063	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.878	0.885	7.967	0.817	0.817	0.000	0.000	0.000	0.000
19	A	35	GLN	0	0.013	0.022	4.313	-0.204	-0.114	-0.001	-0.007	-0.082	0.000
20	A	36	THR	0	-0.069	-0.037	9.110	0.236	0.236	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.014	-0.017	12.167	0.120	0.120	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.023	-0.035	11.149	0.083	0.083	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.036	-0.003	11.715	0.108	0.108	0.000	0.000	0.000	0.000
24	A	40	ILE	0	-0.040	-0.001	13.123	0.060	0.060	0.000	0.000	0.000	0.000
25	A	41	PRO	0	0.043	0.021	16.907	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.894	-0.966	18.192	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.025	-0.006	18.801	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.049	0.021	21.000	0.006	0.006	0.000	0.000	0.000	0.000
29	A	45	PHE	0	0.007	-0.011	17.083	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.002	0.002	16.259	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.011	0.003	17.343	0.033	0.033	0.000	0.000	0.000	0.000
32	A	48	LEU	0	-0.030	-0.001	18.844	0.017	0.017	0.000	0.000	0.000	0.000
33	A	49	LEU	0	0.002	-0.001	13.194	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	50	SER	0	-0.003	-0.003	14.760	0.015	0.015	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.043	0.025	15.314	0.021	0.021	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.839	0.903	15.935	0.029	0.029	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.022	0.026	18.298	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.007	-0.020	21.752	0.021	0.021	0.000	0.000	0.000	0.000
39	A	55	THR	0	-0.037	-0.001	19.249	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.064	0.042	22.410	0.005	0.005	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.878	0.934	16.858	0.322	0.322	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.667	-0.786	22.787	-0.280	-0.280	0.000	0.000	0.000	0.000
43	A	59	GLU	-1	-0.806	-0.917	23.711	-0.236	-0.236	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.106	-0.064	20.564	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.004	0.009	19.364	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.055	-0.023	18.274	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.041	-0.029	16.484	0.043	0.043	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.015	-0.011	20.272	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.056	-0.030	20.553	0.008	0.008	0.000	0.000	0.000	0.000
50	A	66	ASP	-1	-0.888	-0.948	24.964	-0.177	-0.177	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.832	0.902	27.477	0.196	0.196	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.762	-0.856	29.265	-0.211	-0.211	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.019	-0.017	27.242	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	70	THR	0	-0.083	-0.060	27.768	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.005	-0.019	28.311	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	72	PHE	0	0.042	0.023	20.458	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.009	0.010	23.176	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.038	-0.016	22.934	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.047	0.039	21.532	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	76	LEU	0	0.017	0.010	16.582	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	77	ASN	0	-0.043	-0.041	17.955	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	78	PHE	0	0.045	0.053	19.021	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.022	-0.002	16.113	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.861	0.929	14.077	0.691	0.691	0.000	0.000	0.000	0.000
65	A	81	THR	0	-0.024	-0.036	14.406	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.837	0.930	12.338	0.759	0.759	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.780	-0.868	17.898	-0.242	-0.242	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.024	-0.003	21.457	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	85	ASH	0	0.002	-0.017	24.748	0.008	0.008	0.000	0.000	0.000	0.000
70	A	86	PRO	0	0.058	0.038	26.295	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.879	0.930	23.667	0.338	0.338	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.019	0.006	29.917	0.008	0.008	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.057	-0.014	30.520	0.004	0.004	0.000	0.000	0.000	0.000
74	A	90	HIS	0	0.033	0.012	33.868	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.045	0.029	35.823	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	92	SER	0	0.061	0.031	32.553	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	SER	0	0.068	0.021	33.147	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.009	0.000	26.505	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.007	0.013	28.475	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	96	HIS	0	0.014	-0.007	29.746	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.760	-0.852	27.400	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.023	-0.013	25.361	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	99	GLN	0	0.004	-0.005	25.837	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	PHE	0	-0.009	0.009	26.642	0.008	0.008	0.000	0.000	0.000	0.000
85	A	101	TYR	0	-0.036	-0.052	22.870	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.065	0.037	23.084	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.028	-0.011	20.081	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	104	THR	0	0.033	0.002	22.715	0.000	0.000	0.000	0.000	0.000	0.000
89	A	105	PRO	0	-0.031	-0.013	19.687	0.012	0.012	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.007	0.008	22.432	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	VAL	0	0.015	0.003	24.025	0.011	0.011	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.992	1.003	24.296	0.157	0.157	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.815	0.869	21.799	0.280	0.280	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.024	-0.009	26.953	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	GLN	0	0.060	0.029	29.750	0.005	0.005	0.000	0.000	0.000	0.000
96	A	112	LEU	0	-0.004	-0.004	28.961	0.008	0.008	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.901	0.948	29.972	0.187	0.187	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.904	-0.955	32.819	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.873	-0.931	35.347	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.088	-0.051	32.967	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.945	-0.953	36.927	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	118	ARG	1	0.782	0.866	39.258	0.092	0.092	0.000	0.000	0.000	0.000
103	A	119	SER	0	0.010	0.012	41.949	0.003	0.003	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.009	0.020	44.853	0.004	0.004	0.000	0.000	0.000	0.000

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