FMO DATABASE

FMODB ID: N14KQ

Calculation Name: 1XE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XE0

Chain ID: A

ChEMBL ID:

UniProt ID: P07222

Base Structure: X-ray

Registration Date: 2023-06-20

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	108
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-763724.547042
FMO2-HF: Nuclear repulsion	723413.957752
FMO2-HF: Total energy	-40310.589289
FMO2-MP2: Total energy	-40430.449874

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:13:DAR)

Summations of interaction energy for fragment #1(A:13:DAR)

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.
-123.709	-126.147	27.541	-11.615	-13.485	-0.146

Interaction energy analysis for fragmet #1(A:13:DAR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.903

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	15	SER	0	0.016	0.018	2.499	-10.307	-6.924	1.737	-1.870	-3.250	-0.021
4	A	16	GLN	0	0.045	0.026	1.797	-44.124	-48.750	16.018	-6.237	-5.154	-0.083
5	A	17	ASN	0	-0.027	-0.021	1.837	-23.058	-24.456	9.788	-3.501	-4.888	-0.042
6	A	18	PHE	0	0.026	0.032	4.655	-0.150	-0.068	-0.001	-0.003	-0.077	0.000
7	A	19	LEU	0	0.009	-0.001	7.910	0.374	0.374	0.000	0.000	0.000	0.000
8	A	20	PHE	0	0.011	0.008	10.490	1.002	1.002	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.040	0.006	13.477	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	22	CYS	0	-0.083	-0.020	17.000	0.319	0.319	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.820	-0.884	20.678	-11.226	-11.226	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.040	-0.009	23.665	0.099	0.099	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.888	0.905	26.857	10.006	10.006	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.011	-0.010	30.442	0.046	0.046	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.847	-0.899	33.542	-9.345	-9.345	0.000	0.000	0.000	0.000
16	A	28	LYS	1	0.819	0.898	24.871	11.989	11.989	0.000	0.000	0.000	0.000
17	A	29	LYS	1	0.928	0.978	29.206	9.040	9.040	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.794	-0.874	26.989	-10.652	-10.652	0.000	0.000	0.000	0.000
19	A	31	TYR	0	0.034	0.003	19.212	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	32	SER	0	0.002	0.009	23.102	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	33	PHE	0	0.040	0.031	13.967	0.206	0.206	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.905	0.932	19.289	13.120	13.120	0.000	0.000	0.000	0.000
23	A	35	VAL	0	-0.014	-0.002	14.622	-0.732	-0.732	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.930	-0.959	17.897	-13.773	-13.773	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.945	-0.963	18.459	-13.977	-13.977	0.000	0.000	0.000	0.000
26	A	38	ASP	-1	-0.877	-0.912	14.542	-19.988	-19.988	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.883	-0.943	15.109	-17.132	-17.132	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.068	-0.027	10.935	-2.822	-2.822	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.912	-0.945	11.808	-20.216	-20.216	0.000	0.000	0.000	0.000
30	A	42	HIS	1	0.764	0.838	10.853	19.638	19.638	0.000	0.000	0.000	0.000
31	A	43	GLN	0	0.010	-0.008	9.244	1.942	1.942	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.029	-0.011	10.583	-1.791	-1.791	0.000	0.000	0.000	0.000
33	A	45	SER	0	0.008	-0.015	8.220	1.488	1.488	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.014	-0.013	10.265	-0.535	-0.535	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.857	0.924	7.254	26.833	26.833	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.019	0.007	13.184	0.544	0.544	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.037	0.031	16.729	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.022	-0.007	20.327	0.191	0.191	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.022	0.012	22.457	0.123	0.123	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.023	0.014	25.678	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.005	-0.014	27.324	0.283	0.283	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.013	0.000	29.941	0.195	0.195	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.039	0.000	29.903	0.240	0.240	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.998	1.000	32.022	8.299	8.299	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.747	-0.833	33.781	-8.825	-8.825	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.847	-0.941	34.478	-8.317	-8.317	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.011	-0.012	30.888	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.005	0.007	29.075	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.031	-0.010	27.868	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.003	-0.004	22.798	0.081	0.081	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.790	-0.881	24.237	-10.441	-10.441	0.000	0.000	0.000	0.000
52	A	64	ALA	0	0.020	0.013	20.955	-0.311	-0.311	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.802	-0.876	22.974	-9.930	-9.930	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.066	0.021	22.380	-0.400	-0.400	0.000	0.000	0.000	0.000
55	A	67	ILE	0	-0.011	0.013	22.532	0.533	0.533	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.022	0.002	22.330	-0.534	-0.534	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.023	-0.044	23.405	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	70	GLU	-1	-0.823	-0.870	24.252	-9.539	-9.539	0.000	0.000	0.000	0.000
59	A	71	GLY	0	0.016	0.009	26.166	0.302	0.302	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.837	0.910	27.274	9.534	9.534	0.000	0.000	0.000	0.000
61	A	73	THR	0	0.003	-0.001	27.025	-0.379	-0.379	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.025	0.001	24.064	0.457	0.457	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.833	0.890	26.242	9.611	9.611	0.000	0.000	0.000	0.000
64	A	76	ILE	0	0.002	0.008	20.624	0.302	0.302	0.000	0.000	0.000	0.000
65	A	77	ALA	0	-0.001	-0.008	24.021	-0.274	-0.274	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.017	-0.001	18.917	-0.219	-0.219	0.000	0.000	0.000	0.000
67	A	79	ALA	0	0.022	0.005	21.590	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	80	SER	0	-0.030	-0.024	23.679	0.452	0.452	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.021	0.006	23.668	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.855	0.921	27.960	8.798	8.798	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.007	0.011	30.085	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.068	-0.063	30.895	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.047	-0.017	31.219	0.165	0.165	0.000	0.000	0.000	0.000
74	A	86	GLN	0	-0.004	-0.012	25.782	-0.237	-0.237	0.000	0.000	0.000	0.000
75	A	87	PRO	0	0.056	0.036	25.936	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.042	-0.049	20.161	-0.507	-0.507	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.022	0.030	19.700	0.323	0.323	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.029	-0.022	14.892	-0.675	-0.675	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.006	-0.012	15.095	0.551	0.551	0.000	0.000	0.000	0.000
80	A	92	GLY	0	0.006	0.006	12.845	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	93	GLY	0	-0.052	-0.032	9.636	-1.583	-1.583	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.003	0.006	10.445	0.222	0.222	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.830	-0.898	8.219	-27.409	-27.409	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.046	-0.020	11.909	1.636	1.636	0.000	0.000	0.000	0.000
85	A	97	THR	0	0.076	0.041	14.342	-1.301	-1.301	0.000	0.000	0.000	0.000
86	A	98	PRO	0	-0.049	0.014	14.723	0.967	0.967	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.005	-0.012	17.774	0.208	0.208	0.000	0.000	0.000	0.000
88	A	100	VAL	0	-0.005	-0.011	18.135	0.276	0.276	0.000	0.000	0.000	0.000
89	A	101	ILE	0	-0.049	-0.025	21.216	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.002	0.007	18.576	0.144	0.144	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.757	0.824	23.134	10.784	10.784	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.027	0.001	26.619	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.854	0.915	28.538	10.271	10.271	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.032	-0.023	30.639	0.300	0.300	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.057	0.037	31.411	-0.292	-0.292	0.000	0.000	0.000	0.000
96	A	108	SER	0	-0.055	-0.060	33.449	0.003	0.003	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.024	0.025	29.865	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	110	PRO	0	-0.017	-0.012	27.709	0.394	0.394	0.000	0.000	0.000	0.000
99	A	111	VAL	0	0.002	-0.004	24.016	0.054	0.054	0.000	0.000	0.000	0.000
100	A	112	TYR	0	-0.033	-0.044	21.037	0.013	0.013	0.000	0.000	0.000	0.000
101	A	113	VAL	0	-0.003	0.003	17.494	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	114	SER	0	-0.004	-0.023	14.559	-0.605	-0.605	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.064	0.010	12.081	0.576	0.576	0.000	0.000	0.000	0.000
104	A	116	GLN	0	-0.025	-0.001	4.871	2.071	2.071	0.000	0.000	0.000	0.000
105	A	117	HIS	0	0.057	0.048	9.621	1.137	1.137	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.022	-0.013	4.511	-4.574	-4.453	-0.001	-0.004	-0.116	0.000
107	A	119	VAL	0	0.014	0.006	6.139	4.215	4.215	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.009	-0.004	6.353	-5.397	-5.397	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:DAR)