FMO DATABASE

FMODB ID: PZ24N

Calculation Name: 2XHF-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHF

Chain ID: A

ChEMBL ID:

UniProt ID: G1K3P1

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1563753.02691
FMO2-HF: Nuclear repulsion	1502142.535147
FMO2-HF: Total energy	-61610.491763
FMO2-MP2: Total energy	-61788.578202

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:34:ACE)

Summations of interaction energy for fragment #1(A:34:ACE)

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.
-2.537	-0.981	0.339	-0.88	-1.012	-0.007

Interaction energy analysis for fragmet #1(A:34:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / 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	36	SER	0	-0.059	-0.020	3.798	1.218	2.043	-0.014	-0.346	-0.464	-0.001
4	A	37	PRO	0	-0.030	-0.024	6.910	-0.020	-0.020	0.000	0.000	0.000	0.000
5	A	38	ILE	0	0.038	0.028	9.835	0.022	0.022	0.000	0.000	0.000	0.000
6	A	39	LYS	1	0.946	0.972	11.506	0.496	0.496	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.002	0.004	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	41	GLY	0	-0.037	-0.020	18.330	0.010	0.010	0.000	0.000	0.000	0.000
9	A	42	ASP	-1	-0.899	-0.944	13.071	-0.564	-0.564	0.000	0.000	0.000	0.000
10	A	43	ILE	0	-0.058	-0.033	15.235	0.049	0.049	0.000	0.000	0.000	0.000
11	A	44	ILE	0	-0.018	-0.005	12.952	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	45	PRO	0	0.018	0.006	9.082	0.063	0.063	0.000	0.000	0.000	0.000
13	A	46	ASP	-1	-0.930	-0.951	11.318	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	47	VAL	0	0.028	0.008	9.551	0.005	0.005	0.000	0.000	0.000	0.000
15	A	48	LEU	0	-0.013	-0.006	13.006	0.030	0.030	0.000	0.000	0.000	0.000
16	A	49	VAL	0	-0.023	-0.006	14.435	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	50	TYR	0	0.002	-0.007	15.775	0.019	0.019	0.000	0.000	0.000	0.000
18	A	51	GLU	-1	-0.769	-0.859	19.732	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.849	-0.909	22.900	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	53	VAL	0	-0.043	-0.035	25.210	0.010	0.010	0.000	0.000	0.000	0.000
21	A	54	PRO	0	0.027	0.002	22.225	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	55	SER	0	-0.030	-0.011	22.528	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	56	LYS	1	0.838	0.918	24.302	0.062	0.062	0.000	0.000	0.000	0.000
24	A	57	SER	0	0.001	-0.005	19.271	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	58	PHE	0	-0.024	-0.010	19.720	0.009	0.009	0.000	0.000	0.000	0.000
26	A	59	PRO	0	0.045	0.028	17.182	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	60	ILE	0	0.036	0.020	14.386	0.025	0.025	0.000	0.000	0.000	0.000
28	A	61	HIS	0	-0.011	-0.024	15.298	0.056	0.056	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.852	-0.930	19.039	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	63	VAL	0	-0.101	-0.039	20.631	0.019	0.019	0.000	0.000	0.000	0.000
31	A	64	PHE	0	0.000	-0.027	18.586	0.016	0.016	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.904	0.967	21.442	0.182	0.182	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.038	-0.023	24.019	0.014	0.014	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.881	0.949	25.650	0.137	0.137	0.000	0.000	0.000	0.000
35	A	68	LYS	1	0.936	0.991	25.015	0.101	0.101	0.000	0.000	0.000	0.000
36	A	69	GLY	0	-0.008	-0.018	23.965	0.011	0.011	0.000	0.000	0.000	0.000
37	A	70	ILE	0	-0.034	-0.007	21.760	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	71	LEU	0	0.011	0.015	14.754	0.007	0.007	0.000	0.000	0.000	0.000
39	A	72	PHE	0	0.012	0.002	17.491	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	73	SER	0	0.012	0.020	13.895	0.011	0.011	0.000	0.000	0.000	0.000
41	A	74	VAL	0	-0.046	-0.022	16.336	0.021	0.021	0.000	0.000	0.000	0.000
42	A	75	VAL	0	-0.006	-0.003	15.460	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.017	-0.024	16.275	0.018	0.018	0.000	0.000	0.000	0.000
44	A	77	ALA	0	0.039	0.031	18.719	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	78	PHE	0	-0.017	-0.023	22.018	0.010	0.010	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.022	0.019	19.659	0.008	0.008	0.000	0.000	0.000	0.000
47	A	80	PRO	0	0.024	0.015	22.846	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	81	GLY	0	0.030	0.006	23.036	0.004	0.004	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.078	-0.044	21.550	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	83	ASN	0	0.042	0.000	22.706	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	84	ASN	0	-0.022	-0.011	24.663	0.002	0.002	0.000	0.000	0.000	0.000
52	A	85	HIS	0	0.070	0.024	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	86	ILE	0	0.007	0.021	23.538	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	87	PRO	0	0.031	0.021	26.695	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	88	GLU	-1	-0.843	-0.909	28.695	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	89	TYR	0	0.019	-0.004	21.993	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	90	LEU	0	-0.026	-0.010	28.287	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	91	SER	0	-0.082	-0.040	30.978	0.001	0.001	0.000	0.000	0.000	0.000
59	A	92	LEU	0	0.001	0.002	30.033	0.001	0.001	0.000	0.000	0.000	0.000
60	A	93	TYR	0	0.038	0.026	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	94	ASP	-1	-0.862	-0.957	32.175	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	95	LYS	1	0.891	0.955	33.226	0.059	0.059	0.000	0.000	0.000	0.000
63	A	96	PHE	0	0.022	0.005	27.795	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.870	0.937	30.955	0.059	0.059	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.937	-0.958	32.955	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.892	-0.935	31.333	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	100	GLY	0	-0.069	-0.043	31.360	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	101	TYR	0	-0.014	0.001	24.595	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	102	HIS	0	0.033	0.007	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	103	THR	0	-0.056	-0.010	24.167	0.005	0.005	0.000	0.000	0.000	0.000
71	A	104	ILE	0	0.039	0.025	23.840	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	105	ALA	0	-0.001	0.005	20.124	0.009	0.009	0.000	0.000	0.000	0.000
73	A	106	CYS	0	-0.012	0.009	19.681	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	107	ILE	0	-0.004	0.003	13.766	0.008	0.008	0.000	0.000	0.000	0.000
75	A	108	ALA	0	0.020	-0.007	15.248	0.005	0.005	0.000	0.000	0.000	0.000
76	A	109	VAL	0	-0.032	0.008	11.005	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	110	ASN	0	-0.006	-0.014	14.323	0.025	0.025	0.000	0.000	0.000	0.000
78	A	111	ASP	-1	-0.791	-0.897	17.781	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	112	PRO	0	0.047	0.001	20.064	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	113	PHE	0	0.016	0.017	22.216	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	114	VAL	0	-0.016	-0.012	22.534	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	115	MET	0	-0.035	-0.012	19.403	0.005	0.005	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.031	0.016	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	117	ALA	0	-0.057	-0.025	25.981	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	TRP	0	0.045	0.011	22.186	0.000	0.000	0.000	0.000	0.000	0.000
86	A	119	GLY	0	0.065	0.029	25.894	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	LYS	1	0.931	0.964	26.818	0.036	0.036	0.000	0.000	0.000	0.000
88	A	121	THR	0	-0.114	-0.055	28.933	0.003	0.003	0.000	0.000	0.000	0.000
89	A	122	VAL	0	-0.042	-0.018	26.189	0.002	0.002	0.000	0.000	0.000	0.000
90	A	123	ASP	-1	-0.786	-0.901	28.541	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	124	PRO	0	-0.002	0.010	30.434	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.961	-0.981	33.343	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	126	HIS	0	-0.070	-0.029	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	127	LYS	1	0.856	0.924	30.169	0.050	0.050	0.000	0.000	0.000	0.000
95	A	128	ILE	0	-0.061	-0.023	23.897	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	129	ARG	1	0.811	0.879	23.188	0.118	0.118	0.000	0.000	0.000	0.000
97	A	130	MET	0	0.000	0.007	22.030	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.004	0.001	18.018	0.005	0.005	0.000	0.000	0.000	0.000
99	A	132	ALA	0	0.046	0.011	17.635	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	133	ASP	-1	-0.703	-0.852	10.713	-0.276	-0.276	0.000	0.000	0.000	0.000
101	A	134	MET	0	-0.029	-0.009	13.280	0.035	0.035	0.000	0.000	0.000	0.000
102	A	135	HIS	0	-0.013	-0.006	11.938	0.021	0.021	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.005	-0.010	9.722	0.097	0.097	0.000	0.000	0.000	0.000
104	A	137	GLU	-1	-0.961	-0.977	7.698	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	138	PHE	0	0.046	0.012	7.238	-0.310	-0.310	0.000	0.000	0.000	0.000
106	A	139	THR	0	-0.049	-0.039	7.082	-0.256	-0.256	0.000	0.000	0.000	0.000
107	A	140	ARG	1	0.836	0.920	3.471	-0.914	-0.683	0.020	-0.066	-0.185	0.000
108	A	141	ALA	0	0.003	0.014	3.110	-2.947	-2.750	0.332	-0.409	-0.119	-0.006
109	A	142	LEU	0	-0.031	-0.019	5.368	-0.436	-0.457	-0.001	-0.013	0.035	0.000
110	A	143	GLY	0	0.008	0.021	3.647	-0.123	-0.037	0.004	-0.033	-0.057	0.000
111	A	144	THR	0	-0.050	-0.029	4.690	0.601	0.672	-0.001	-0.006	-0.063	0.000
112	A	145	GLU	-1	-0.851	-0.940	4.958	1.409	1.576	-0.001	-0.007	-0.159	0.000
113	A	146	LEU	0	-0.094	-0.044	7.098	0.026	0.026	0.000	0.000	0.000	0.000
114	A	147	ASP	-1	-0.925	-0.956	10.438	0.461	0.461	0.000	0.000	0.000	0.000
115	A	148	SER	0	0.006	-0.024	11.819	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	149	SER	0	0.031	0.014	13.019	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.913	0.955	15.503	-0.255	-0.255	0.000	0.000	0.000	0.000
118	A	151	MET	0	-0.020	0.000	18.116	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	152	LEU	0	-0.018	-0.020	16.812	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	153	GLY	0	0.003	0.016	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	154	ASN	0	0.032	0.029	13.384	0.011	0.011	0.000	0.000	0.000	0.000
122	A	155	ASN	0	-0.006	0.010	8.259	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.883	0.941	11.061	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	157	SER	0	0.059	0.011	10.183	0.003	0.003	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.893	0.946	9.156	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	159	ARG	1	0.851	0.929	12.465	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	160	TYR	0	0.038	0.012	11.324	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.020	0.005	15.685	0.013	0.013	0.000	0.000	0.000	0.000
129	A	162	MET	0	-0.028	-0.008	14.153	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.008	0.008	18.422	0.016	0.016	0.000	0.000	0.000	0.000
131	A	164	ILE	0	-0.019	-0.005	17.082	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.873	-0.953	20.856	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	166	ASP	-1	-0.845	-0.920	22.475	-0.204	-0.204	0.000	0.000	0.000	0.000
134	A	167	ASN	0	-0.035	-0.029	18.192	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	168	LYS	1	0.956	0.991	17.563	0.199	0.199	0.000	0.000	0.000	0.000
136	A	169	ILE	0	0.017	0.011	13.630	0.033	0.033	0.000	0.000	0.000	0.000
137	A	170	ARG	1	0.852	0.917	18.214	0.172	0.172	0.000	0.000	0.000	0.000
138	A	171	SER	0	-0.021	-0.013	20.109	0.014	0.014	0.000	0.000	0.000	0.000
139	A	172	VAL	0	0.025	0.005	14.476	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	173	SER	0	0.006	0.028	17.847	0.024	0.024	0.000	0.000	0.000	0.000
141	A	174	THR	0	0.020	-0.006	14.342	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.854	-0.903	17.463	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	176	PRO	0	0.019	-0.012	19.731	0.000	0.000	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-0.938	-0.958	21.794	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	178	ILE	0	-0.056	-0.042	18.641	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	179	THR	0	0.019	0.014	21.933	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	GLY	0	0.048	0.011	25.308	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	181	LEU	0	0.013	-0.010	27.409	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	182	ALA	0	-0.009	0.002	24.836	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	183	CYS	0	-0.023	-0.004	24.544	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.025	0.014	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	185	LEU	0	0.010	-0.002	28.968	0.000	0.000	0.000	0.000	0.000	0.000
153	A	186	SER	0	-0.013	-0.003	25.081	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	187	ILE	0	0.005	0.004	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	188	GLN	0	0.008	-0.009	28.405	0.003	0.003	0.000	0.000	0.000	0.000
156	A	189	ARG	1	0.854	0.941	28.936	0.091	0.091	0.000	0.000	0.000	0.000
157	A	190	GLN	0	-0.075	-0.053	26.071	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	191	NME	0	0.013	0.028	30.588	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ACE)