FMO DATABASE

FMODB ID: 6N95Z

Calculation Name: 1XHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XHN

Chain ID: A

ChEMBL ID:

UniProt ID: O75629

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1727812.617189
FMO2-HF: Nuclear repulsion	1660896.210364
FMO2-HF: Total energy	-66916.406825
FMO2-MP2: Total energy	-67111.933099

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
-0.206	1.254	-0.001	-0.678	-0.781	0.001

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.006

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	13	LEU	0	-0.025	0.000	3.817	-0.489	0.755	-0.020	-0.650	-0.573	0.001
4	A	14	PRO	0	-0.010	0.005	6.662	0.406	0.406	0.000	0.000	0.000	0.000
5	A	15	PRO	0	0.010	-0.007	8.604	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.879	0.926	12.283	0.187	0.187	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-1.009	-0.991	14.316	0.097	0.097	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.789	-0.889	13.138	0.169	0.169	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.036	0.001	13.561	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.061	0.036	14.721	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.929	0.957	7.860	-0.612	-0.612	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.035	-0.006	9.984	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	23	ALA	0	0.011	0.006	10.920	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.838	0.923	10.686	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.028	-0.023	3.364	-0.016	0.200	0.019	-0.028	-0.208	0.000
16	A	26	VAL	0	0.000	-0.013	8.055	-0.159	-0.159	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.006	-0.008	10.567	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	28	HIS	0	-0.107	-0.046	6.502	0.008	0.008	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.063	-0.033	5.605	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.062	-0.031	8.335	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.828	-0.912	12.068	-0.400	-0.400	0.000	0.000	0.000	0.000
22	A	32	TRP	0	-0.010	-0.024	14.290	0.054	0.054	0.000	0.000	0.000	0.000
23	A	33	GLY	0	0.037	0.020	16.372	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.020	0.007	19.011	0.014	0.014	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.005	-0.016	22.472	0.002	0.002	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.016	-0.006	24.821	0.003	0.003	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.037	0.011	27.937	0.006	0.006	0.000	0.000	0.000	0.000
28	A	38	ILE	0	0.006	0.004	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.008	-0.003	34.768	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	THR	0	0.023	0.010	36.636	0.004	0.004	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.001	-0.006	37.262	0.002	0.002	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.839	-0.923	40.611	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.041	-0.023	42.193	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.089	-0.046	38.059	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.942	0.981	39.874	0.038	0.038	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.011	0.002	39.632	0.002	0.002	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.921	0.965	37.106	0.057	0.057	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.002	0.016	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.015	-0.010	31.339	0.000	0.000	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.001	-0.007	27.103	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.835	-0.913	26.711	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.022	0.004	21.734	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.022	-0.007	22.240	0.011	0.011	0.000	0.000	0.000	0.000
44	A	54	SER	0	0.022	-0.001	19.202	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	55	LEU	0	-0.056	-0.023	15.212	0.024	0.024	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.007	-0.011	14.833	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.714	-0.834	12.156	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.045	0.029	13.829	0.039	0.039	0.000	0.000	0.000	0.000
49	A	59	PRO	0	-0.012	0.000	12.932	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.064	0.003	8.911	0.024	0.024	0.000	0.000	0.000	0.000
51	A	61	GLY	0	-0.018	0.000	8.634	0.031	0.031	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.071	-0.036	9.637	0.054	0.054	0.000	0.000	0.000	0.000
53	A	63	GLY	0	0.012	0.032	10.351	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.002	-0.013	11.541	0.043	0.043	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.031	-0.004	13.455	0.014	0.014	0.000	0.000	0.000	0.000
56	A	66	VAL	0	0.005	0.027	14.560	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	67	PRO	0	-0.032	-0.013	17.472	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.025	-0.059	18.430	0.014	0.014	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.033	0.001	19.963	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	70	TYR	0	-0.014	-0.020	22.654	0.015	0.015	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.024	0.011	25.033	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	72	SER	0	-0.007	-0.012	28.110	0.006	0.006	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.027	-0.014	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.034	-0.011	34.584	0.001	0.001	0.000	0.000	0.000	0.000
65	A	75	GLN	0	0.006	0.017	27.183	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.074	0.029	32.642	0.003	0.003	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.015	-0.019	28.785	0.004	0.004	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.011	0.011	30.285	0.003	0.003	0.000	0.000	0.000	0.000
69	A	79	SER	0	-0.016	-0.015	32.356	0.005	0.005	0.000	0.000	0.000	0.000
70	A	80	ASN	0	0.014	-0.007	32.830	0.007	0.007	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.031	-0.018	28.731	0.003	0.003	0.000	0.000	0.000	0.000
72	A	82	GLN	0	-0.095	-0.040	33.346	0.002	0.002	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.924	-0.952	36.431	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.023	-0.019	34.781	0.003	0.003	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.042	0.035	31.930	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.047	-0.024	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.006	-0.003	27.067	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.013	0.001	24.019	0.007	0.007	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.006	0.019	18.302	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	90	THR	0	-0.065	-0.027	19.766	0.001	0.001	0.000	0.000	0.000	0.000
81	A	91	MET	0	0.009	0.020	14.806	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	92	THR	0	0.047	0.011	15.399	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.061	0.029	9.427	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.029	-0.024	12.518	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	95	GLN	0	-0.011	-0.002	13.529	0.041	0.041	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.008	0.002	8.751	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.003	-0.020	11.159	0.132	0.132	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.002	-0.007	8.799	0.060	0.060	0.000	0.000	0.000	0.000
89	A	99	CYS	0	-0.086	-0.022	11.284	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.987	1.002	14.825	0.308	0.308	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.946	0.975	10.663	0.471	0.471	0.000	0.000	0.000	0.000
92	A	102	HIS	0	-0.067	-0.027	10.074	0.101	0.101	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.005	0.028	15.518	0.042	0.042	0.000	0.000	0.000	0.000
94	A	104	PHE	0	-0.065	-0.041	13.741	0.027	0.027	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.851	-0.942	18.466	-0.189	-0.189	0.000	0.000	0.000	0.000
96	A	106	PRO	0	-0.003	-0.031	18.889	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	107	GLN	0	0.009	0.019	19.946	0.005	0.005	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.010	0.006	20.035	0.022	0.022	0.000	0.000	0.000	0.000
99	A	109	PRO	0	0.049	0.032	19.291	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.028	-0.020	16.377	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	112	VAL	0	0.024	0.008	12.695	0.019	0.019	0.000	0.000	0.000	0.000
102	A	113	HIS	0	-0.001	0.008	14.792	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	114	ILE	0	0.010	0.010	14.226	0.032	0.032	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.039	-0.021	17.643	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.016	0.015	16.866	0.017	0.017	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.006	-0.013	21.125	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.078	0.032	24.794	0.007	0.007	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.001	0.008	26.782	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	VAL	0	0.007	0.011	25.694	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	0.009	0.022	27.542	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.908	0.949	27.982	0.039	0.039	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.020	-0.002	24.884	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	ASN	0	0.037	0.015	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.895	-0.957	29.090	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	126	THR	0	-0.035	-0.023	29.134	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.816	-0.865	22.874	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	128	MET	0	-0.009	-0.007	24.709	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.920	-0.960	25.061	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	130	ILE	0	0.048	0.030	18.905	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	131	ALA	0	0.040	0.033	20.448	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.949	0.987	21.120	0.037	0.037	0.000	0.000	0.000	0.000
122	A	133	HIS	0	-0.006	-0.009	18.120	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.024	-0.024	16.893	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.044	-0.020	16.801	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	136	PHE	0	-0.012	-0.020	18.798	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.053	-0.012	14.910	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.818	0.921	11.577	0.306	0.306	0.000	0.000	0.000	0.000
128	A	139	HIS	0	-0.023	-0.025	15.537	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	140	PRO	0	0.005	-0.001	18.063	0.023	0.023	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.854	-0.907	21.061	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	142	MET	0	-0.001	0.022	21.146	0.015	0.015	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.900	0.950	22.946	0.109	0.109	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.080	-0.051	26.558	0.007	0.007	0.000	0.000	0.000	0.000
134	A	145	TRP	0	-0.032	-0.022	24.022	0.007	0.007	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.015	0.007	29.628	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	SER	0	0.059	0.017	33.361	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	SER	0	0.015	0.006	34.674	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	HIS	1	0.881	0.952	32.889	0.071	0.071	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.003	0.004	34.137	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	TRP	0	0.023	0.009	28.360	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	PHE	0	-0.031	-0.013	29.786	0.006	0.006	0.000	0.000	0.000	0.000
142	A	153	PHE	0	0.030	0.011	24.295	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.004	0.003	25.386	0.008	0.008	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.929	0.966	22.747	0.020	0.020	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.019	0.004	21.036	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.059	-0.046	22.416	0.006	0.006	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.031	-0.020	19.117	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.018	-0.001	23.397	0.007	0.007	0.000	0.000	0.000	0.000
149	A	160	ASN	0	-0.034	-0.011	24.781	0.006	0.006	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.019	0.016	18.260	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	162	TRP	0	-0.022	0.000	21.114	0.012	0.012	0.000	0.000	0.000	0.000
152	A	163	VAL	0	0.002	-0.005	15.671	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.000	0.007	18.197	0.024	0.024	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.779	-0.912	14.704	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	166	TYR	0	0.000	-0.008	16.682	0.004	0.004	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.017	0.000	19.416	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	GLY	0	0.015	0.004	22.974	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	GLY	0	-0.021	0.000	24.483	0.006	0.006	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.022	-0.019	22.319	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.905	0.970	17.797	0.040	0.040	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.005	-0.002	21.043	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.003	0.007	17.611	0.008	0.008	0.000	0.000	0.000	0.000
163	A	174	THR	0	0.004	0.000	20.867	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.049	0.015	20.760	0.003	0.003	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.860	-0.937	20.510	0.022	0.022	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.846	-0.906	18.910	0.049	0.049	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.059	-0.046	14.519	0.007	0.007	0.000	0.000	0.000	0.000
168	A	179	TYR	0	-0.015	-0.031	15.629	0.006	0.006	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.071	-0.044	17.545	0.022	0.022	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.047	0.003	11.253	0.035	0.035	0.000	0.000	0.000	0.000
171	A	182	THR	0	-0.036	-0.016	9.751	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:11:GLY)