FMO DATABASE

FMODB ID: 1N2RZ

Calculation Name: 2R5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R5X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L106

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1041197.056648
FMO2-HF: Nuclear repulsion	991887.784646
FMO2-HF: Total energy	-49309.272002
FMO2-MP2: Total energy	-49454.073858

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-32.352	-28.802	9.646	-6.729	-6.466	-0.065

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.024

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

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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	2	LYS	1	0.849	0.902	3.791	2.506	3.504	-0.009	-0.381	-0.608	0.002
4	A	3	PHE	0	-0.037	-0.029	6.192	-0.532	-0.532	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.756	-0.871	9.115	0.294	0.294	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.058	-0.041	12.250	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.061	0.037	13.623	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.016	0.001	16.387	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.004	-0.001	14.813	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.854	-0.913	13.094	0.485	0.485	0.000	0.000	0.000	0.000
11	A	10	ASN	0	-0.013	-0.023	17.074	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.019	0.000	19.923	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.000	0.007	21.245	0.036	0.036	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.019	0.009	21.870	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.754	-0.846	24.305	0.238	0.238	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.017	0.002	22.222	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.019	-0.013	24.783	0.011	0.011	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.939	0.963	26.942	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.014	-0.002	19.114	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.754	-0.853	22.565	0.433	0.433	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.891	-0.928	23.732	0.239	0.239	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.080	-0.049	21.631	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.046	-0.029	17.646	0.030	0.030	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.928	-0.955	20.543	0.266	0.266	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.858	0.934	22.856	-0.239	-0.239	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.042	-0.010	19.903	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.009	0.001	19.364	0.021	0.021	0.000	0.000	0.000	0.000
28	A	27	PHE	0	-0.073	-0.041	13.505	0.032	0.032	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.022	0.017	17.191	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.839	0.894	17.028	-0.361	-0.361	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.027	-0.017	13.995	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.016	-0.031	13.373	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.011	-0.005	15.526	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	33	TRP	0	0.017	0.018	13.721	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.897	-0.944	15.789	0.752	0.752	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.003	0.000	18.857	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.921	-0.951	18.605	0.474	0.474	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.830	0.892	11.335	-1.072	-1.072	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.016	0.028	17.562	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	39	THR	0	0.010	-0.015	12.371	0.160	0.160	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.032	-0.034	14.346	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.794	-0.873	11.627	1.494	1.494	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.911	0.956	12.839	-0.488	-0.488	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.872	0.932	12.697	-0.619	-0.619	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.033	0.008	12.327	-0.111	-0.111	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.028	-0.008	13.074	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.025	-0.014	13.074	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.967	0.985	15.989	0.312	0.312	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.887	-0.957	12.972	-0.435	-0.435	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.055	0.041	13.054	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.087	-0.036	11.590	0.089	0.089	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.070	0.039	7.087	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	52	TYR	0	-0.051	-0.029	6.735	0.210	0.210	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.010	0.011	7.973	0.654	0.654	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.879	0.902	8.195	-2.116	-2.116	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.026	0.013	10.071	0.136	0.136	0.000	0.000	0.000	0.000
57	A	56	GLN	0	0.019	0.001	11.480	0.060	0.060	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.027	0.016	13.469	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.014	0.024	16.342	0.025	0.025	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.032	0.013	18.538	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.070	-0.028	22.314	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.869	-0.930	23.842	0.202	0.202	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.009	0.004	26.495	0.013	0.013	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.033	-0.035	25.577	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.056	0.017	20.994	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.917	-0.946	24.051	0.341	0.341	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.087	-0.032	27.098	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.903	0.937	27.801	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.067	-0.036	28.935	0.008	0.008	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.052	0.029	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.009	0.009	25.110	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.003	-0.008	19.329	0.026	0.026	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.860	0.942	16.694	-0.498	-0.498	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.004	-0.004	15.837	0.067	0.067	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.021	-0.019	11.760	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.032	-0.037	9.079	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	PRO	0	-0.041	0.001	9.060	0.319	0.319	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.018	0.005	4.455	-0.604	-0.452	-0.001	-0.024	-0.127	0.000
79	A	78	MET	0	-0.057	-0.028	4.903	-1.564	-1.463	-0.001	-0.014	-0.085	0.000
80	A	79	GLY	0	0.023	0.031	3.493	3.435	4.221	0.200	-0.409	-0.576	0.001
81	A	80	LYS	1	0.872	0.924	4.725	1.026	1.110	-0.001	-0.006	-0.077	0.000
82	A	81	HIS	0	-0.001	-0.001	6.210	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.057	-0.011	7.640	0.251	0.251	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.069	-0.037	12.039	0.098	0.098	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.004	-0.003	15.660	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	HIS	0	-0.064	-0.060	15.580	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.096	0.021	12.510	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.022	-0.028	13.235	0.067	0.067	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.849	-0.884	6.855	-2.769	-2.769	0.000	0.000	0.000	0.000
90	A	89	TYR	0	-0.012	-0.003	11.567	0.165	0.165	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.016	-0.012	8.673	-0.260	-0.260	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.970	-0.983	8.350	-0.932	-0.932	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.866	-0.943	6.620	-2.813	-2.813	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.876	-0.924	1.782	-32.607	-31.912	9.124	-5.579	-4.241	-0.067
95	A	94	HIS	0	-0.052	-0.016	6.360	0.330	0.330	0.000	0.000	0.000	0.000
96	A	95	PHE	0	0.023	-0.009	2.439	0.886	1.620	0.334	-0.316	-0.752	-0.001
97	A	96	PRO	0	-0.010	0.004	8.201	0.205	0.205	0.000	0.000	0.000	0.000
98	A	97	SER	0	0.080	0.023	11.426	0.107	0.107	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.026	0.015	13.450	0.079	0.079	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.027	0.007	10.382	0.089	0.089	0.000	0.000	0.000	0.000
101	A	100	VAL	0	0.052	0.026	8.919	0.182	0.182	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.001	-0.004	11.392	0.115	0.115	0.000	0.000	0.000	0.000
103	A	102	GLN	0	-0.045	-0.030	14.685	0.090	0.090	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.040	-0.004	11.270	0.118	0.118	0.000	0.000	0.000	0.000
105	A	104	GLN	0	0.026	0.006	12.932	0.054	0.054	0.000	0.000	0.000	0.000
106	A	105	ASN	0	-0.016	-0.006	14.803	0.010	0.010	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.010	0.002	15.535	0.008	0.008	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.003	0.000	11.665	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.009	0.017	16.331	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.023	-0.018	19.573	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.030	0.015	17.040	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.827	0.916	19.370	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.030	-0.019	21.026	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.809	-0.896	23.611	0.171	0.171	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.002	-0.002	20.169	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.832	-0.922	24.386	0.169	0.169	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.823	0.919	26.663	-0.165	-0.165	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.025	0.020	26.413	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.797	0.911	25.904	-0.167	-0.167	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.931	-0.967	29.072	0.136	0.136	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-1.066	-1.024	31.370	0.133	0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)