FMO DATABASE

FMODB ID: LJ1G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1448236.285281
FMO2-HF: Nuclear repulsion	1388171.863054
FMO2-HF: Total energy	-60064.422227
FMO2-MP2: Total energy	-60236.234592

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.
-3.954	1.173	1.175	-2.573	-3.728	0.002

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 : 0.073 / q_NPA : 0.039

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	0.057	0.037	3.138	-1.939	1.299	0.114	-1.696	-1.656	0.002
4	C	5	HIS	0	0.060	0.037	5.196	0.106	0.137	-0.001	-0.001	-0.029	0.000
5	C	6	SER	0	0.042	0.008	7.713	0.020	0.020	0.000	0.000	0.000	0.000
6	C	7	LYS	1	0.963	0.985	10.472	0.216	0.216	0.000	0.000	0.000	0.000
7	C	8	ASN	0	0.027	0.004	10.464	0.033	0.033	0.000	0.000	0.000	0.000
8	C	9	VAL	0	0.061	0.030	8.243	0.026	0.026	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.768	0.880	11.464	0.274	0.274	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.013	0.004	14.717	0.024	0.024	0.000	0.000	0.000	0.000
11	C	12	PHE	0	0.001	-0.002	13.790	0.026	0.026	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.002	0.000	14.105	0.022	0.022	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.851	-0.942	17.094	-0.180	-0.180	0.000	0.000	0.000	0.000
14	C	15	ASN	0	-0.003	0.003	18.872	0.029	0.029	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.021	0.009	18.260	0.017	0.017	0.000	0.000	0.000	0.000
16	C	17	LEU	0	-0.005	0.011	21.016	0.009	0.009	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.866	0.937	22.462	0.127	0.127	0.000	0.000	0.000	0.000
18	C	19	PRO	0	0.036	0.021	26.400	-0.006	-0.006	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.034	-0.021	27.031	0.000	0.000	0.000	0.000	0.000	0.000
20	C	21	ASP	-1	-0.890	-0.974	31.042	-0.063	-0.063	0.000	0.000	0.000	0.000
21	C	22	LEU	0	-0.064	-0.016	33.851	0.001	0.001	0.000	0.000	0.000	0.000
22	C	23	HIS	0	0.046	0.018	36.482	0.002	0.002	0.000	0.000	0.000	0.000
23	C	24	SER	0	-0.035	-0.023	39.320	0.002	0.002	0.000	0.000	0.000	0.000
24	C	25	VAL	0	-0.027	-0.017	39.494	0.002	0.002	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.926	-0.947	40.359	-0.049	-0.049	0.000	0.000	0.000	0.000
26	C	27	PHE	0	-0.010	-0.009	34.393	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.927	0.958	34.937	0.070	0.070	0.000	0.000	0.000	0.000
28	C	29	THR	0	-0.062	-0.015	31.075	0.001	0.001	0.000	0.000	0.000	0.000
29	C	30	SER	0	0.029	-0.006	32.189	0.003	0.003	0.000	0.000	0.000	0.000
30	C	31	SER	0	-0.019	-0.016	27.663	0.002	0.002	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.020	0.001	22.958	0.001	0.001	0.000	0.000	0.000	0.000
32	C	33	GLN	0	0.061	0.054	26.164	0.007	0.007	0.000	0.000	0.000	0.000
33	C	34	SER	0	0.002	-0.024	22.514	0.004	0.004	0.000	0.000	0.000	0.000
34	C	35	SER	0	-0.018	0.004	18.975	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	36	MET	0	-0.009	-0.015	17.021	0.002	0.002	0.000	0.000	0.000	0.000
36	C	37	ILE	0	0.051	0.036	10.628	0.007	0.007	0.000	0.000	0.000	0.000
37	C	38	ILE	0	-0.005	-0.003	13.890	-0.035	-0.035	0.000	0.000	0.000	0.000
38	C	39	THR	0	-0.055	-0.027	12.145	-0.025	-0.025	0.000	0.000	0.000	0.000
39	C	40	ALA	0	0.053	0.021	13.542	0.071	0.071	0.000	0.000	0.000	0.000
40	C	41	THR	0	0.033	0.020	14.051	0.042	0.042	0.000	0.000	0.000	0.000
41	C	42	ASN	0	0.018	-0.013	16.056	0.071	0.071	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.078	0.043	17.639	0.027	0.027	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.033	0.009	16.870	0.029	0.029	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.015	-0.008	15.420	-0.051	-0.051	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.019	-0.005	9.349	-0.027	-0.027	0.000	0.000	0.000	0.000
46	C	47	SER	0	-0.050	-0.028	12.208	0.021	0.021	0.000	0.000	0.000	0.000
47	C	48	TYR	0	0.014	0.009	14.063	0.013	0.013	0.000	0.000	0.000	0.000
48	C	49	ALA	0	-0.010	0.011	17.559	0.012	0.012	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.050	0.007	20.278	-0.011	-0.011	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.052	-0.022	24.071	0.009	0.009	0.000	0.000	0.000	0.000
51	C	64	ASN	0	0.046	0.013	28.254	-0.010	-0.010	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.024	-0.019	27.499	0.001	0.001	0.000	0.000	0.000	0.000
53	C	66	VAL	0	0.029	0.010	22.642	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	67	ASN	0	0.003	-0.005	24.506	-0.023	-0.023	0.000	0.000	0.000	0.000
55	C	68	ASN	0	0.050	0.028	26.805	-0.007	-0.007	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.032	0.013	22.405	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	70	LYS	1	0.955	0.973	21.907	0.252	0.252	0.000	0.000	0.000	0.000
58	C	71	MET	0	-0.012	0.000	23.128	-0.010	-0.010	0.000	0.000	0.000	0.000
59	C	72	MET	0	0.010	0.001	25.113	0.002	0.002	0.000	0.000	0.000	0.000
60	C	73	SER	0	-0.031	-0.031	19.375	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	74	LEU	0	-0.028	-0.005	21.401	-0.013	-0.013	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.041	0.018	22.792	0.003	0.003	0.000	0.000	0.000	0.000
63	C	76	ILE	0	0.004	0.000	22.300	0.009	0.009	0.000	0.000	0.000	0.000
64	C	77	LYS	1	0.801	0.904	18.556	0.295	0.295	0.000	0.000	0.000	0.000
65	C	78	ASP	-1	-0.851	-0.929	21.235	-0.243	-0.243	0.000	0.000	0.000	0.000
66	C	79	LYS	1	0.933	0.966	24.117	0.161	0.161	0.000	0.000	0.000	0.000
67	C	80	TRP	0	-0.022	-0.017	17.350	-0.012	-0.012	0.000	0.000	0.000	0.000
68	C	81	SER	0	-0.055	-0.041	21.484	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	82	GLU	-1	-0.954	-0.944	22.807	-0.143	-0.143	0.000	0.000	0.000	0.000
70	C	83	ASP	-1	-0.647	-0.798	25.898	-0.134	-0.134	0.000	0.000	0.000	0.000
71	C	84	GLU	-1	-0.843	-0.874	20.513	-0.179	-0.179	0.000	0.000	0.000	0.000
72	C	85	ASN	0	-0.160	-0.096	23.272	0.007	0.007	0.000	0.000	0.000	0.000
73	C	86	ASP	-1	-0.823	-0.887	25.771	-0.096	-0.096	0.000	0.000	0.000	0.000
74	C	87	THR	0	-0.104	-0.043	29.104	0.000	0.000	0.000	0.000	0.000	0.000
75	C	88	GLU	-1	-0.975	-0.988	31.222	-0.069	-0.069	0.000	0.000	0.000	0.000
76	C	89	GLU	-1	-0.991	-0.998	34.842	-0.061	-0.061	0.000	0.000	0.000	0.000
77	C	90	GLN	0	-0.038	-0.044	30.195	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	91	HIS	0	-0.083	-0.038	30.559	0.011	0.011	0.000	0.000	0.000	0.000
79	C	92	SER	0	-0.047	-0.037	33.846	0.000	0.000	0.000	0.000	0.000	0.000
80	C	93	ASN	0	-0.026	-0.008	29.168	0.001	0.001	0.000	0.000	0.000	0.000
81	C	94	SER	0	-0.056	-0.045	30.536	0.011	0.011	0.000	0.000	0.000	0.000
82	C	95	CYS	0	-0.009	0.009	25.988	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	96	TYR	0	-0.010	-0.004	25.720	0.014	0.014	0.000	0.000	0.000	0.000
84	C	97	PRO	0	0.028	0.009	24.036	-0.013	-0.013	0.000	0.000	0.000	0.000
85	C	98	VAL	0	-0.049	-0.020	20.303	0.010	0.010	0.000	0.000	0.000	0.000
86	C	99	GLU	-1	-0.842	-0.919	20.164	-0.069	-0.069	0.000	0.000	0.000	0.000
87	C	100	ILE	0	-0.042	-0.022	16.242	0.006	0.006	0.000	0.000	0.000	0.000
88	C	101	ASP	-1	-0.878	-0.942	16.318	-0.070	-0.070	0.000	0.000	0.000	0.000
89	C	102	SER	0	-0.071	-0.026	17.372	0.015	0.015	0.000	0.000	0.000	0.000
90	C	103	PHE	0	-0.008	0.005	12.182	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	104	LYS	1	0.839	0.898	16.794	0.068	0.068	0.000	0.000	0.000	0.000
92	C	105	THR	0	-0.035	-0.039	16.975	-0.017	-0.017	0.000	0.000	0.000	0.000
93	C	106	LYS	1	0.891	0.938	19.086	0.171	0.171	0.000	0.000	0.000	0.000
94	C	107	ILE	0	-0.055	-0.014	20.851	-0.022	-0.022	0.000	0.000	0.000	0.000
95	C	108	TYR	0	0.038	-0.011	22.929	0.020	0.020	0.000	0.000	0.000	0.000
96	C	109	THR	0	-0.046	-0.049	25.129	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	110	TYR	0	-0.065	-0.055	24.682	0.001	0.001	0.000	0.000	0.000	0.000
98	C	111	GLU	-1	-0.717	-0.812	29.221	-0.111	-0.111	0.000	0.000	0.000	0.000
99	C	112	MET	0	-0.089	-0.045	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
100	C	113	GLU	-1	-0.906	-0.949	31.242	-0.111	-0.111	0.000	0.000	0.000	0.000
101	C	114	ASP	-1	-0.934	-0.966	34.630	-0.103	-0.103	0.000	0.000	0.000	0.000
102	C	115	LEU	0	-0.047	-0.022	29.293	0.000	0.000	0.000	0.000	0.000	0.000
103	C	116	HIS	1	0.773	0.883	30.260	0.105	0.105	0.000	0.000	0.000	0.000
104	C	117	THR	0	-0.042	-0.036	25.256	-0.011	-0.011	0.000	0.000	0.000	0.000
105	C	118	CYS	0	0.004	0.006	23.925	0.014	0.014	0.000	0.000	0.000	0.000
106	C	119	VAL	0	0.013	0.010	19.404	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	120	ALA	0	0.066	0.030	18.479	0.024	0.024	0.000	0.000	0.000	0.000
108	C	121	GLN	0	0.002	0.010	13.718	0.001	0.001	0.000	0.000	0.000	0.000
109	C	122	ILE	0	0.014	0.008	10.156	0.045	0.045	0.000	0.000	0.000	0.000
110	C	123	PRO	0	0.073	0.053	12.462	-0.051	-0.051	0.000	0.000	0.000	0.000
111	C	124	ASN	0	0.021	0.004	11.464	-0.044	-0.044	0.000	0.000	0.000	0.000
112	C	125	SER	0	-0.008	0.007	8.661	-0.039	-0.039	0.000	0.000	0.000	0.000
113	C	126	ASP	-1	-0.794	-0.860	9.056	-0.720	-0.720	0.000	0.000	0.000	0.000
114	C	127	LEU	0	-0.039	-0.024	7.510	-0.023	-0.023	0.000	0.000	0.000	0.000
115	C	128	LEU	0	0.008	0.025	11.858	0.067	0.067	0.000	0.000	0.000	0.000
116	C	129	LEU	0	-0.016	-0.002	14.547	-0.042	-0.042	0.000	0.000	0.000	0.000
117	C	130	LEU	0	0.013	0.004	15.960	0.028	0.028	0.000	0.000	0.000	0.000
118	C	131	PHE	0	-0.025	-0.019	18.391	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	132	ILE	0	0.050	0.016	22.076	0.007	0.007	0.000	0.000	0.000	0.000
120	C	133	ALA	0	-0.034	-0.022	25.361	0.002	0.002	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.754	-0.832	28.593	-0.096	-0.096	0.000	0.000	0.000	0.000
122	C	135	GLY	0	0.075	0.042	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	136	SER	0	-0.086	-0.064	34.808	0.003	0.003	0.000	0.000	0.000	0.000
124	C	137	PHE	0	0.018	0.004	28.451	0.003	0.003	0.000	0.000	0.000	0.000
125	C	138	PRO	0	0.012	0.005	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
126	C	139	TYR	0	0.045	-0.017	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	140	GLY	0	0.028	0.023	29.353	-0.006	-0.006	0.000	0.000	0.000	0.000
128	C	141	LEU	0	0.003	0.008	29.149	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	142	LEU	0	0.014	-0.003	25.101	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	143	VAL	0	0.031	0.011	25.061	-0.012	-0.012	0.000	0.000	0.000	0.000
131	C	144	ILE	0	-0.008	-0.005	24.266	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	145	LYS	1	0.812	0.917	23.577	0.130	0.130	0.000	0.000	0.000	0.000
133	C	146	ILE	0	-0.007	-0.012	19.228	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	147	GLU	-1	-0.754	-0.835	19.434	-0.123	-0.123	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.802	0.870	19.857	0.092	0.092	0.000	0.000	0.000	0.000
136	C	149	ALA	0	-0.008	-0.005	17.863	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	150	MET	0	0.006	0.019	14.742	-0.038	-0.038	0.000	0.000	0.000	0.000
138	C	151	ARG	1	0.859	0.917	14.455	0.084	0.084	0.000	0.000	0.000	0.000
139	C	152	GLU	-1	-0.949	-0.975	14.660	-0.113	-0.113	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.048	-0.018	10.903	-0.027	-0.027	0.000	0.000	0.000	0.000
141	C	154	THR	0	0.046	0.021	10.073	-0.076	-0.076	0.000	0.000	0.000	0.000
142	C	155	ASP	-1	-0.938	-0.958	6.737	-0.207	-0.207	0.000	0.000	0.000	0.000
143	C	156	LEU	0	-0.098	-0.058	5.199	-0.390	-0.302	-0.001	-0.001	-0.086	0.000
144	C	157	PHE	0	0.024	0.010	6.893	-0.073	-0.073	0.000	0.000	0.000	0.000
145	C	158	GLY	0	-0.026	-0.013	7.276	-0.027	-0.027	0.000	0.000	0.000	0.000
146	C	159	TYR	0	-0.065	-0.050	2.302	-1.097	0.568	1.064	-0.871	-1.858	0.000
147	C	160	LYS	1	0.780	0.864	4.461	0.907	1.012	-0.001	-0.004	-0.099	0.000
148	C	161	LEU	0	-0.058	-0.033	5.290	-0.623	-0.623	0.000	0.000	0.000	0.000

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