FMO DATABASE

FMODB ID: Z6J6N

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	OptHSide
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	-779008.657951
FMO2-HF: Nuclear repulsion	738521.918069
FMO2-HF: Total energy	-40486.739882
FMO2-MP2: Total energy	-40607.473241

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.
-0.487	3.095	-0.005	-1.804	-1.775	0.012

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 : 0.052 / q_NPA : 0.027

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	-0.891	3.504	-3.378	-0.035	-0.008	-1.749	-1.587	0.012
4	A	20	VAL	0	-0.013	-0.010	6.903	0.079	0.079	0.000	0.000	0.000	0.000
5	A	21	ILE	0	0.005	0.007	9.435	0.228	0.228	0.000	0.000	0.000	0.000
6	A	22	HIS	0	-0.023	-0.024	12.983	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.003	-0.005	15.964	0.052	0.052	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.020	-0.031	19.254	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.009	0.000	22.378	0.016	0.016	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.081	0.039	24.928	0.005	0.005	0.000	0.000	0.000	0.000
11	A	27	GLY	0	0.002	0.006	27.012	0.014	0.014	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.905	0.970	24.964	0.308	0.308	0.000	0.000	0.000	0.000
13	A	29	ARG	1	0.864	0.921	20.980	0.326	0.326	0.000	0.000	0.000	0.000
14	A	30	PHE	0	-0.009	-0.009	19.266	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	31	SER	0	0.035	0.032	14.146	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	32	THR	0	-0.013	-0.016	13.502	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	33	SER	0	0.071	0.056	8.046	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.899	0.901	7.695	0.759	0.759	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.001	0.013	3.780	-0.228	0.011	0.003	-0.055	-0.188	0.000
20	A	36	THR	0	-0.066	-0.039	8.454	0.239	0.239	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.025	-0.021	11.549	0.124	0.124	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.033	-0.032	10.868	0.115	0.115	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.035	-0.001	11.476	0.118	0.118	0.000	0.000	0.000	0.000
24	A	40	ILE	0	-0.067	-0.023	12.946	0.064	0.064	0.000	0.000	0.000	0.000
25	A	41	PRO	0	0.003	0.003	16.742	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.901	-0.961	17.830	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.007	0.014	18.174	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.054	0.007	20.736	0.007	0.007	0.000	0.000	0.000	0.000
29	A	45	PHE	0	0.013	-0.012	16.610	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.015	0.011	16.074	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	47	SER	0	0.002	0.009	17.128	0.030	0.030	0.000	0.000	0.000	0.000
32	A	48	LEU	0	-0.036	-0.001	18.203	0.013	0.013	0.000	0.000	0.000	0.000
33	A	49	LEU	0	-0.008	-0.009	12.804	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	50	SER	0	-0.004	0.012	14.348	0.026	0.026	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.013	-0.019	15.483	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.870	0.945	15.885	0.019	0.019	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.030	0.026	18.389	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.010	-0.017	21.687	0.015	0.015	0.000	0.000	0.000	0.000
39	A	55	THR	0	-0.022	0.013	19.426	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.045	0.028	22.524	0.006	0.006	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.897	0.942	16.571	0.341	0.341	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.678	-0.784	22.421	-0.305	-0.305	0.000	0.000	0.000	0.000
43	A	59	GLU	-1	-0.847	-0.944	23.317	-0.243	-0.243	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.131	-0.077	20.747	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.012	0.013	19.039	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.071	-0.030	18.169	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.020	-0.019	16.014	0.048	0.048	0.000	0.000	0.000	0.000
48	A	64	PHE	0	-0.017	-0.013	20.013	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.061	-0.033	20.194	0.012	0.012	0.000	0.000	0.000	0.000
50	A	66	ASP	-1	-0.879	-0.942	24.513	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.842	0.905	26.952	0.192	0.192	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.759	-0.855	28.679	-0.209	-0.209	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.017	-0.009	26.889	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	70	THR	0	-0.072	-0.049	27.633	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.025	-0.025	27.828	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	72	PHE	0	0.037	0.014	20.053	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.000	0.001	22.755	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.050	-0.028	22.297	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.067	0.054	20.959	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	76	LEU	0	0.001	0.004	16.191	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	77	ASN	0	-0.024	-0.036	17.690	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	78	PHE	0	0.049	0.054	18.629	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.003	0.008	15.524	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.891	0.943	13.844	0.716	0.716	0.000	0.000	0.000	0.000
65	A	81	THR	0	-0.032	-0.035	14.230	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.832	0.927	12.137	0.691	0.691	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.789	-0.876	17.970	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.038	-0.010	21.519	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	85	ASH	0	-0.001	-0.017	24.511	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	PRO	0	0.060	0.026	26.039	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.871	0.935	23.752	0.320	0.320	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.038	0.015	29.849	0.007	0.007	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.071	-0.020	30.391	0.002	0.002	0.000	0.000	0.000	0.000
74	A	90	HIS	0	0.038	0.015	33.727	0.001	0.001	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.045	0.031	35.865	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	92	SER	0	0.072	0.037	32.546	0.002	0.002	0.000	0.000	0.000	0.000
77	A	93	SER	0	0.061	0.013	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.012	-0.001	25.945	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.015	0.015	28.283	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	96	HIS	0	0.024	0.002	29.469	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.782	-0.878	27.016	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.021	-0.015	25.030	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	99	GLN	0	-0.002	-0.014	25.476	0.000	0.000	0.000	0.000	0.000	0.000
84	A	100	PHE	0	-0.019	0.009	26.243	0.009	0.009	0.000	0.000	0.000	0.000
85	A	101	TYR	0	-0.034	-0.038	22.407	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.054	0.034	22.639	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.011	-0.009	19.457	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	104	THR	0	0.057	0.016	22.223	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	PRO	0	-0.018	-0.016	19.540	0.009	0.009	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.005	0.010	22.123	0.002	0.002	0.000	0.000	0.000	0.000
91	A	107	VAL	0	0.034	0.014	23.781	0.008	0.008	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.980	0.996	23.702	0.128	0.128	0.000	0.000	0.000	0.000
93	A	109	ARG	1	0.812	0.882	21.010	0.251	0.251	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.015	-0.020	26.669	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	GLN	0	0.054	0.032	29.414	0.005	0.005	0.000	0.000	0.000	0.000
96	A	112	LEU	0	-0.008	-0.009	29.005	0.007	0.007	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.913	0.955	29.514	0.173	0.173	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.901	-0.948	32.688	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.888	-0.937	35.237	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.106	-0.063	32.574	0.003	0.003	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.946	-0.958	36.700	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	118	ARG	1	0.785	0.890	38.964	0.079	0.079	0.000	0.000	0.000	0.000
103	A	119	SER	0	0.032	0.014	41.666	0.002	0.002	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.025	0.008	44.560	0.005	0.005	0.000	0.000	0.000	0.000

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