FMO DATABASE

FMODB ID: 3Q6ZL

Calculation Name: 4XPM-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPM

Chain ID: C

ChEMBL ID:

UniProt ID: Q02205

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	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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1446656.475855
FMO2-HF: Nuclear repulsion	1386592.392131
FMO2-HF: Total energy	-60064.083724
FMO2-MP2: Total energy	-60235.904664

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(C:2:VAL)

Summations of interaction energy for fragment #1(C:2:VAL)

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.
-4.43	1.026	0.997	-2.764	-3.689	0.005

Interaction energy analysis for fragmet #1(C:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.032

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	C	4	LEU	0	0.048	0.034	3.126	-2.765	1.339	0.094	-2.168	-2.030	0.005
4	C	5	HIS	0	0.049	0.030	5.332	0.055	0.078	-0.001	-0.001	-0.021	0.000
5	C	6	SER	0	0.044	0.002	7.974	0.013	0.013	0.000	0.000	0.000	0.000
6	C	7	LYS	1	0.968	0.985	10.769	0.171	0.171	0.000	0.000	0.000	0.000
7	C	8	ASN	0	0.040	0.004	10.679	0.024	0.024	0.000	0.000	0.000	0.000
8	C	9	VAL	0	0.051	0.044	8.488	0.021	0.021	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.795	0.893	11.600	0.256	0.256	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.036	0.015	14.893	0.023	0.023	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.005	0.002	13.661	0.020	0.020	0.000	0.000	0.000	0.000
12	C	13	LEU	0	-0.003	-0.009	14.238	0.018	0.018	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.847	-0.933	17.116	-0.163	-0.163	0.000	0.000	0.000	0.000
14	C	15	ASN	0	-0.037	-0.020	18.938	0.030	0.030	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.051	-0.002	17.996	0.014	0.014	0.000	0.000	0.000	0.000
16	C	17	LEU	0	0.015	0.018	20.910	0.007	0.007	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.882	0.956	22.493	0.113	0.113	0.000	0.000	0.000	0.000
18	C	19	PRO	0	0.049	0.028	26.332	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.028	-0.017	26.945	0.002	0.002	0.000	0.000	0.000	0.000
20	C	21	ASP	-1	-0.896	-0.975	31.094	-0.057	-0.057	0.000	0.000	0.000	0.000
21	C	22	LEU	0	-0.059	-0.022	33.537	0.002	0.002	0.000	0.000	0.000	0.000
22	C	23	HIS	0	0.055	0.022	36.563	0.001	0.001	0.000	0.000	0.000	0.000
23	C	24	SER	0	-0.054	-0.028	39.078	0.001	0.001	0.000	0.000	0.000	0.000
24	C	25	VAL	0	-0.008	-0.005	39.443	0.002	0.002	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.931	-0.958	40.479	-0.044	-0.044	0.000	0.000	0.000	0.000
26	C	27	PHE	0	-0.012	-0.007	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.971	0.992	35.146	0.062	0.062	0.000	0.000	0.000	0.000
28	C	29	THR	0	-0.059	-0.014	30.946	0.000	0.000	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.006	-0.024	32.565	0.002	0.002	0.000	0.000	0.000	0.000
30	C	31	SER	0	-0.003	-0.016	27.687	0.000	0.000	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.030	-0.012	22.980	0.001	0.001	0.000	0.000	0.000	0.000
32	C	33	GLN	0	0.028	0.030	26.314	0.009	0.009	0.000	0.000	0.000	0.000
33	C	34	SER	0	-0.005	-0.035	22.462	0.001	0.001	0.000	0.000	0.000	0.000
34	C	35	SER	0	-0.025	0.008	18.877	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	36	MET	0	-0.011	-0.019	17.048	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	37	ILE	0	0.052	0.040	10.680	0.006	0.006	0.000	0.000	0.000	0.000
37	C	38	ILE	0	-0.002	-0.006	14.121	-0.029	-0.029	0.000	0.000	0.000	0.000
38	C	39	THR	0	-0.063	-0.017	12.015	-0.025	-0.025	0.000	0.000	0.000	0.000
39	C	40	ALA	0	0.079	0.013	13.729	0.063	0.063	0.000	0.000	0.000	0.000
40	C	41	THR	0	0.014	0.007	13.755	0.041	0.041	0.000	0.000	0.000	0.000
41	C	42	ASN	0	0.006	-0.013	15.879	0.073	0.073	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.069	0.044	17.262	0.035	0.035	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.062	-0.021	16.645	0.028	0.028	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.007	-0.007	15.370	-0.043	-0.043	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.026	-0.003	9.216	-0.028	-0.028	0.000	0.000	0.000	0.000
46	C	47	SER	0	-0.038	-0.027	12.353	0.031	0.031	0.000	0.000	0.000	0.000
47	C	48	TYR	0	0.015	0.005	14.265	0.011	0.011	0.000	0.000	0.000	0.000
48	C	49	ALA	0	0.000	0.018	17.654	0.009	0.009	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.034	0.007	20.318	-0.008	-0.008	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.041	-0.018	24.098	0.007	0.007	0.000	0.000	0.000	0.000
51	C	64	ASN	0	0.041	0.019	28.585	-0.009	-0.009	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.022	-0.014	27.643	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	66	VAL	0	0.063	0.006	23.136	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	67	ASN	0	-0.023	-0.019	24.716	-0.021	-0.021	0.000	0.000	0.000	0.000
55	C	68	ASN	0	0.014	0.004	26.796	-0.007	-0.007	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.065	0.031	22.167	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	70	LYS	1	0.953	0.978	22.055	0.248	0.248	0.000	0.000	0.000	0.000
58	C	71	MET	0	0.002	0.004	23.310	-0.009	-0.009	0.000	0.000	0.000	0.000
59	C	72	MET	0	0.016	0.011	25.261	0.000	0.000	0.000	0.000	0.000	0.000
60	C	73	SER	0	0.005	0.003	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	74	LEU	0	-0.031	-0.007	21.673	-0.012	-0.012	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.021	0.006	22.937	0.004	0.004	0.000	0.000	0.000	0.000
63	C	76	ILE	0	0.008	-0.003	22.352	0.006	0.006	0.000	0.000	0.000	0.000
64	C	77	LYS	1	0.817	0.916	18.837	0.287	0.287	0.000	0.000	0.000	0.000
65	C	78	ASP	-1	-0.822	-0.907	21.548	-0.234	-0.234	0.000	0.000	0.000	0.000
66	C	79	LYS	1	0.951	0.986	24.309	0.157	0.157	0.000	0.000	0.000	0.000
67	C	80	TRP	0	-0.019	-0.015	17.625	-0.014	-0.014	0.000	0.000	0.000	0.000
68	C	81	SER	0	-0.030	-0.030	21.677	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	82	GLU	-1	-0.989	-0.993	22.924	-0.141	-0.141	0.000	0.000	0.000	0.000
70	C	83	ASP	-1	-0.692	-0.806	26.166	-0.127	-0.127	0.000	0.000	0.000	0.000
71	C	84	GLU	-1	-0.856	-0.884	20.704	-0.173	-0.173	0.000	0.000	0.000	0.000
72	C	85	ASN	0	-0.157	-0.095	23.034	0.005	0.005	0.000	0.000	0.000	0.000
73	C	86	ASP	-1	-0.852	-0.886	26.013	-0.097	-0.097	0.000	0.000	0.000	0.000
74	C	87	THR	0	-0.089	-0.048	29.666	0.003	0.003	0.000	0.000	0.000	0.000
75	C	88	GLU	-1	-0.951	-0.981	31.294	-0.071	-0.071	0.000	0.000	0.000	0.000
76	C	89	GLU	-1	-0.987	-0.988	34.945	-0.059	-0.059	0.000	0.000	0.000	0.000
77	C	90	GLN	0	-0.016	-0.028	30.416	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	91	HIS	0	-0.073	-0.036	30.608	0.011	0.011	0.000	0.000	0.000	0.000
79	C	92	SER	0	-0.046	-0.040	33.929	0.000	0.000	0.000	0.000	0.000	0.000
80	C	93	ASN	0	-0.036	-0.008	29.389	0.002	0.002	0.000	0.000	0.000	0.000
81	C	94	SER	0	-0.039	-0.032	30.471	0.010	0.010	0.000	0.000	0.000	0.000
82	C	95	CYS	0	0.012	0.016	25.952	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	96	TYR	0	-0.030	-0.016	25.659	0.013	0.013	0.000	0.000	0.000	0.000
84	C	97	PRO	0	0.017	0.006	24.215	-0.011	-0.011	0.000	0.000	0.000	0.000
85	C	98	VAL	0	-0.032	-0.016	20.184	0.009	0.009	0.000	0.000	0.000	0.000
86	C	99	GLU	-1	-0.863	-0.934	20.349	-0.061	-0.061	0.000	0.000	0.000	0.000
87	C	100	ILE	0	-0.017	-0.014	16.409	0.004	0.004	0.000	0.000	0.000	0.000
88	C	101	ASP	-1	-0.856	-0.921	16.167	-0.061	-0.061	0.000	0.000	0.000	0.000
89	C	102	SER	0	-0.088	-0.042	17.226	0.011	0.011	0.000	0.000	0.000	0.000
90	C	103	PHE	0	-0.035	-0.013	12.538	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	104	LYS	1	0.866	0.914	16.882	0.067	0.067	0.000	0.000	0.000	0.000
92	C	105	THR	0	-0.044	-0.045	16.791	-0.018	-0.018	0.000	0.000	0.000	0.000
93	C	106	LYS	1	0.878	0.930	18.877	0.168	0.168	0.000	0.000	0.000	0.000
94	C	107	ILE	0	-0.050	-0.016	21.122	-0.018	-0.018	0.000	0.000	0.000	0.000
95	C	108	TYR	0	0.052	-0.001	22.921	0.019	0.019	0.000	0.000	0.000	0.000
96	C	109	THR	0	-0.050	-0.032	25.047	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	110	TYR	0	-0.046	-0.059	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	111	GLU	-1	-0.761	-0.831	29.013	-0.104	-0.104	0.000	0.000	0.000	0.000
99	C	112	MET	0	-0.088	-0.041	27.640	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	113	GLU	-1	-0.910	-0.951	31.077	-0.104	-0.104	0.000	0.000	0.000	0.000
101	C	114	ASP	-1	-0.927	-0.960	34.532	-0.098	-0.098	0.000	0.000	0.000	0.000
102	C	115	LEU	0	-0.034	-0.028	29.446	0.001	0.001	0.000	0.000	0.000	0.000
103	C	116	HIS	1	0.776	0.897	30.235	0.100	0.100	0.000	0.000	0.000	0.000
104	C	117	THR	0	-0.026	-0.032	25.128	-0.010	-0.010	0.000	0.000	0.000	0.000
105	C	118	CYS	0	-0.002	0.004	23.741	0.014	0.014	0.000	0.000	0.000	0.000
106	C	119	VAL	0	0.013	0.006	19.520	-0.016	-0.016	0.000	0.000	0.000	0.000
107	C	120	ALA	0	0.046	0.024	18.563	0.021	0.021	0.000	0.000	0.000	0.000
108	C	121	GLN	0	0.011	0.012	13.939	0.003	0.003	0.000	0.000	0.000	0.000
109	C	122	ILE	0	0.008	0.008	10.256	0.045	0.045	0.000	0.000	0.000	0.000
110	C	123	PRO	0	0.087	0.060	12.475	-0.050	-0.050	0.000	0.000	0.000	0.000
111	C	124	ASN	0	0.015	-0.004	11.264	-0.042	-0.042	0.000	0.000	0.000	0.000
112	C	125	SER	0	-0.011	0.013	8.906	-0.062	-0.062	0.000	0.000	0.000	0.000
113	C	126	ASP	-1	-0.796	-0.870	9.305	-0.649	-0.649	0.000	0.000	0.000	0.000
114	C	127	LEU	0	-0.040	-0.021	7.538	-0.006	-0.006	0.000	0.000	0.000	0.000
115	C	128	LEU	0	-0.005	0.018	12.011	0.061	0.061	0.000	0.000	0.000	0.000
116	C	129	LEU	0	-0.022	-0.007	14.851	-0.032	-0.032	0.000	0.000	0.000	0.000
117	C	130	LEU	0	0.021	0.010	16.215	0.027	0.027	0.000	0.000	0.000	0.000
118	C	131	PHE	0	-0.031	-0.024	18.655	0.001	0.001	0.000	0.000	0.000	0.000
119	C	132	ILE	0	0.056	0.018	22.327	0.007	0.007	0.000	0.000	0.000	0.000
120	C	133	ALA	0	-0.002	0.004	25.375	0.003	0.003	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.771	-0.866	28.480	-0.092	-0.092	0.000	0.000	0.000	0.000
122	C	135	GLY	0	0.062	0.035	32.199	0.000	0.000	0.000	0.000	0.000	0.000
123	C	136	SER	0	-0.057	-0.019	34.614	0.003	0.003	0.000	0.000	0.000	0.000
124	C	137	PHE	0	-0.005	-0.012	28.270	0.003	0.003	0.000	0.000	0.000	0.000
125	C	138	PRO	0	0.014	0.005	32.345	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	139	TYR	0	0.050	-0.020	29.215	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	140	GLY	0	0.013	0.013	29.521	-0.005	-0.005	0.000	0.000	0.000	0.000
128	C	141	LEU	0	-0.013	-0.003	29.572	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	142	LEU	0	-0.005	-0.018	25.187	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	143	VAL	0	0.047	0.017	25.223	-0.011	-0.011	0.000	0.000	0.000	0.000
131	C	144	ILE	0	-0.020	-0.002	24.377	-0.006	-0.006	0.000	0.000	0.000	0.000
132	C	145	LYS	1	0.782	0.892	23.537	0.120	0.120	0.000	0.000	0.000	0.000
133	C	146	ILE	0	-0.005	-0.012	19.502	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	147	GLU	-1	-0.731	-0.817	19.580	-0.112	-0.112	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.816	0.878	19.596	0.080	0.080	0.000	0.000	0.000	0.000
136	C	149	ALA	0	0.007	0.007	18.061	0.000	0.000	0.000	0.000	0.000	0.000
137	C	150	MET	0	0.005	0.022	14.732	-0.030	-0.030	0.000	0.000	0.000	0.000
138	C	151	ARG	1	0.839	0.894	14.643	0.074	0.074	0.000	0.000	0.000	0.000
139	C	152	GLU	-1	-0.972	-0.973	14.985	-0.083	-0.083	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.056	-0.031	11.074	-0.021	-0.021	0.000	0.000	0.000	0.000
141	C	154	THR	0	0.043	0.023	9.981	-0.081	-0.081	0.000	0.000	0.000	0.000
142	C	155	ASP	-1	-0.931	-0.953	6.439	-0.150	-0.150	0.000	0.000	0.000	0.000
143	C	156	LEU	0	-0.097	-0.063	5.154	-0.382	-0.290	-0.001	-0.001	-0.090	0.000
144	C	157	PHE	0	0.033	0.013	6.867	-0.085	-0.085	0.000	0.000	0.000	0.000
145	C	158	GLY	0	-0.034	-0.014	6.919	-0.060	-0.060	0.000	0.000	0.000	0.000
146	C	159	TYR	0	-0.064	-0.035	2.295	-0.855	0.382	0.905	-0.594	-1.548	0.000
147	C	160	LYS	1	0.800	0.884	4.983	0.906	0.906	0.000	0.000	0.000	0.000
148	C	161	LEU	0	-0.052	-0.031	5.674	-0.536	-0.536	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:VAL)