FMO DATABASE

FMODB ID: J31Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1446436.15397
FMO2-HF: Nuclear repulsion	1386372.84896
FMO2-HF: Total energy	-60063.30501
FMO2-MP2: Total energy	-60235.12244

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.
-4.729	-1.481	1.036	-1.445	-2.839	-0.001

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 : 0.012 / q_NPA : -0.009

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	0.036	0.028	3.107	-1.258	1.135	0.134	-1.060	-1.467	-0.001
4	C	5	HIS	0	0.055	0.032	5.217	0.294	0.321	-0.001	-0.001	-0.024	0.000
5	C	6	SER	0	0.038	0.000	7.977	-0.060	-0.060	0.000	0.000	0.000	0.000
6	C	7	LYS	1	0.973	0.982	10.687	-0.012	-0.012	0.000	0.000	0.000	0.000
7	C	8	ASN	0	0.037	0.008	10.786	0.016	0.016	0.000	0.000	0.000	0.000
8	C	9	VAL	0	0.028	0.039	8.487	-0.005	-0.005	0.000	0.000	0.000	0.000
9	C	10	LYS	1	0.877	0.942	11.545	0.192	0.192	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.032	0.015	14.811	0.012	0.012	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.018	-0.006	13.636	0.010	0.010	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.003	0.001	14.075	0.012	0.012	0.000	0.000	0.000	0.000
13	C	14	GLU	-1	-0.902	-0.937	17.031	-0.113	-0.113	0.000	0.000	0.000	0.000
14	C	15	ASN	0	0.010	0.012	18.406	0.029	0.029	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.119	-0.081	17.992	0.006	0.006	0.000	0.000	0.000	0.000
16	C	17	LEU	0	0.033	0.021	20.850	0.005	0.005	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.916	0.985	23.082	0.165	0.165	0.000	0.000	0.000	0.000
18	C	19	PRO	0	0.053	0.021	26.282	-0.011	-0.011	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.032	-0.021	26.436	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	21	ASP	-1	-0.930	-0.979	31.051	-0.072	-0.072	0.000	0.000	0.000	0.000
21	C	22	LEU	0	-0.060	-0.030	33.355	0.000	0.000	0.000	0.000	0.000	0.000
22	C	23	HIS	0	0.065	0.029	36.518	0.004	0.004	0.000	0.000	0.000	0.000
23	C	24	SER	0	-0.057	-0.029	38.996	0.001	0.001	0.000	0.000	0.000	0.000
24	C	25	VAL	0	-0.011	-0.005	39.341	0.002	0.002	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.919	-0.953	40.420	-0.062	-0.062	0.000	0.000	0.000	0.000
26	C	27	PHE	0	-0.012	-0.008	34.077	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	28	LYS	1	1.000	1.002	35.097	0.077	0.077	0.000	0.000	0.000	0.000
28	C	29	THR	0	-0.069	-0.023	30.871	0.000	0.000	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.008	-0.010	32.555	0.003	0.003	0.000	0.000	0.000	0.000
30	C	31	SER	0	-0.011	-0.021	27.560	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.044	-0.017	22.532	0.002	0.002	0.000	0.000	0.000	0.000
32	C	33	GLN	0	0.035	0.011	26.390	0.013	0.013	0.000	0.000	0.000	0.000
33	C	34	SER	0	-0.031	-0.043	22.345	0.005	0.005	0.000	0.000	0.000	0.000
34	C	35	SER	0	-0.017	0.005	18.677	-0.017	-0.017	0.000	0.000	0.000	0.000
35	C	36	MET	0	-0.016	-0.025	16.861	0.017	0.017	0.000	0.000	0.000	0.000
36	C	37	ILE	0	0.069	0.044	10.540	-0.013	-0.013	0.000	0.000	0.000	0.000
37	C	38	ILE	0	0.002	-0.004	13.905	0.007	0.007	0.000	0.000	0.000	0.000
38	C	39	THR	0	-0.070	-0.022	11.788	-0.049	-0.049	0.000	0.000	0.000	0.000
39	C	40	ALA	0	0.085	0.014	13.686	0.083	0.083	0.000	0.000	0.000	0.000
40	C	41	THR	0	0.006	0.008	13.476	0.055	0.055	0.000	0.000	0.000	0.000
41	C	42	ASN	0	0.005	-0.013	15.376	0.089	0.089	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.061	0.040	17.217	0.045	0.045	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.058	-0.020	16.360	0.039	0.039	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.006	-0.009	15.098	-0.061	-0.061	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.031	-0.006	9.000	0.006	0.006	0.000	0.000	0.000	0.000
46	C	47	SER	0	-0.034	-0.023	12.250	0.071	0.071	0.000	0.000	0.000	0.000
47	C	48	TYR	0	0.028	0.006	14.077	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	49	ALA	0	0.000	0.015	17.483	0.023	0.023	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.029	0.007	20.184	-0.015	-0.015	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.012	0.017	23.957	0.009	0.009	0.000	0.000	0.000	0.000
51	C	64	ASN	0	0.035	0.023	28.417	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.005	-0.012	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	66	VAL	0	0.066	0.011	22.589	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	67	ASN	0	-0.021	-0.023	24.484	-0.017	-0.017	0.000	0.000	0.000	0.000
55	C	68	ASN	0	0.017	0.015	26.548	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.067	0.026	22.020	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	70	LYS	1	0.951	0.980	21.880	0.169	0.169	0.000	0.000	0.000	0.000
58	C	71	MET	0	-0.003	0.002	23.055	-0.010	-0.010	0.000	0.000	0.000	0.000
59	C	72	MET	0	0.011	0.010	24.974	-0.007	-0.007	0.000	0.000	0.000	0.000
60	C	73	SER	0	0.007	0.005	19.552	-0.017	-0.017	0.000	0.000	0.000	0.000
61	C	74	LEU	0	-0.036	-0.005	21.414	-0.020	-0.020	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.035	0.012	22.665	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	76	ILE	0	0.014	-0.002	21.794	0.001	0.001	0.000	0.000	0.000	0.000
64	C	77	LYS	1	0.828	0.924	19.022	0.310	0.310	0.000	0.000	0.000	0.000
65	C	78	ASP	-1	-0.839	-0.920	21.342	-0.265	-0.265	0.000	0.000	0.000	0.000
66	C	79	LYS	1	0.942	0.977	24.264	0.191	0.191	0.000	0.000	0.000	0.000
67	C	80	TRP	0	0.036	0.013	17.623	-0.016	-0.016	0.000	0.000	0.000	0.000
68	C	81	SER	0	-0.052	-0.047	21.759	-0.011	-0.011	0.000	0.000	0.000	0.000
69	C	82	GLU	-1	-0.991	-0.989	22.885	-0.185	-0.185	0.000	0.000	0.000	0.000
70	C	83	ASP	-1	-0.700	-0.813	26.131	-0.192	-0.192	0.000	0.000	0.000	0.000
71	C	84	GLU	-1	-0.934	-0.939	20.642	-0.324	-0.324	0.000	0.000	0.000	0.000
72	C	85	ASN	0	-0.149	-0.090	23.093	0.002	0.002	0.000	0.000	0.000	0.000
73	C	86	ASP	-1	-0.850	-0.888	25.980	-0.151	-0.151	0.000	0.000	0.000	0.000
74	C	87	THR	0	-0.100	-0.050	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	88	GLU	-1	-0.948	-0.985	31.264	-0.130	-0.130	0.000	0.000	0.000	0.000
76	C	89	GLU	-1	-0.990	-0.989	35.035	-0.106	-0.106	0.000	0.000	0.000	0.000
77	C	90	GLN	0	-0.020	-0.027	30.428	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	91	HIS	0	-0.078	-0.041	30.699	0.017	0.017	0.000	0.000	0.000	0.000
79	C	92	SER	0	-0.038	-0.041	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	93	ASN	0	-0.025	-0.003	29.765	0.002	0.002	0.000	0.000	0.000	0.000
81	C	94	SER	0	-0.054	-0.032	30.172	0.011	0.011	0.000	0.000	0.000	0.000
82	C	95	CYS	0	0.035	0.025	26.367	-0.014	-0.014	0.000	0.000	0.000	0.000
83	C	96	TYR	0	-0.037	-0.017	25.532	0.017	0.017	0.000	0.000	0.000	0.000
84	C	97	PRO	0	0.017	0.010	24.171	-0.022	-0.022	0.000	0.000	0.000	0.000
85	C	98	VAL	0	-0.031	-0.019	20.291	0.015	0.015	0.000	0.000	0.000	0.000
86	C	99	GLU	-1	-0.915	-0.982	20.376	-0.261	-0.261	0.000	0.000	0.000	0.000
87	C	100	ILE	0	-0.015	-0.013	16.267	0.019	0.019	0.000	0.000	0.000	0.000
88	C	101	ASP	-1	-0.868	-0.922	16.158	-0.324	-0.324	0.000	0.000	0.000	0.000
89	C	102	SER	0	-0.084	-0.038	17.279	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	103	PHE	0	-0.031	-0.014	12.537	-0.026	-0.026	0.000	0.000	0.000	0.000
91	C	104	LYS	1	0.930	0.961	16.900	0.287	0.287	0.000	0.000	0.000	0.000
92	C	105	THR	0	-0.040	-0.043	16.720	-0.032	-0.032	0.000	0.000	0.000	0.000
93	C	106	LYS	1	0.922	0.963	18.823	0.317	0.317	0.000	0.000	0.000	0.000
94	C	107	ILE	0	-0.037	-0.008	21.025	-0.020	-0.020	0.000	0.000	0.000	0.000
95	C	108	TYR	0	0.045	-0.003	22.761	0.027	0.027	0.000	0.000	0.000	0.000
96	C	109	THR	0	-0.041	-0.029	24.876	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	110	TYR	0	-0.057	-0.059	24.387	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	111	GLU	-1	-0.803	-0.867	28.812	-0.130	-0.130	0.000	0.000	0.000	0.000
99	C	112	MET	0	-0.098	-0.046	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	113	GLU	-1	-0.928	-0.958	30.858	-0.106	-0.106	0.000	0.000	0.000	0.000
101	C	114	ASP	-1	-0.886	-0.939	34.312	-0.108	-0.108	0.000	0.000	0.000	0.000
102	C	115	LEU	0	-0.047	-0.036	29.040	0.000	0.000	0.000	0.000	0.000	0.000
103	C	116	HIS	1	0.834	0.920	30.060	0.129	0.129	0.000	0.000	0.000	0.000
104	C	117	THR	0	-0.042	-0.030	24.940	-0.011	-0.011	0.000	0.000	0.000	0.000
105	C	118	CYS	0	-0.001	0.009	23.296	0.012	0.012	0.000	0.000	0.000	0.000
106	C	119	VAL	0	0.006	0.009	19.364	-0.013	-0.013	0.000	0.000	0.000	0.000
107	C	120	ALA	0	0.053	0.025	18.529	0.021	0.021	0.000	0.000	0.000	0.000
108	C	121	GLN	0	0.006	0.012	13.723	0.022	0.022	0.000	0.000	0.000	0.000
109	C	122	ILE	0	-0.007	0.007	10.038	0.047	0.047	0.000	0.000	0.000	0.000
110	C	123	PRO	0	0.077	0.051	12.392	-0.078	-0.078	0.000	0.000	0.000	0.000
111	C	124	ASN	0	-0.003	-0.012	11.228	-0.076	-0.076	0.000	0.000	0.000	0.000
112	C	125	SER	0	-0.029	0.002	8.892	-0.134	-0.134	0.000	0.000	0.000	0.000
113	C	126	ASP	-1	-0.822	-0.887	9.270	-0.974	-0.974	0.000	0.000	0.000	0.000
114	C	127	LEU	0	-0.056	-0.036	7.322	0.075	0.075	0.000	0.000	0.000	0.000
115	C	128	LEU	0	-0.005	0.012	11.781	0.044	0.044	0.000	0.000	0.000	0.000
116	C	129	LEU	0	-0.024	-0.003	14.645	-0.016	-0.016	0.000	0.000	0.000	0.000
117	C	130	LEU	0	0.010	0.004	16.044	0.030	0.030	0.000	0.000	0.000	0.000
118	C	131	PHE	0	-0.033	-0.022	18.696	0.010	0.010	0.000	0.000	0.000	0.000
119	C	132	ILE	0	0.052	0.013	22.169	0.006	0.006	0.000	0.000	0.000	0.000
120	C	133	ALA	0	-0.006	0.003	25.202	0.007	0.007	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.786	-0.897	28.327	-0.102	-0.102	0.000	0.000	0.000	0.000
122	C	135	GLY	0	0.063	0.035	32.041	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	136	SER	0	-0.061	-0.026	34.450	0.002	0.002	0.000	0.000	0.000	0.000
124	C	137	PHE	0	0.002	0.000	28.193	0.001	0.001	0.000	0.000	0.000	0.000
125	C	138	PRO	0	0.013	0.016	32.212	-0.006	-0.006	0.000	0.000	0.000	0.000
126	C	139	TYR	0	0.039	-0.023	29.436	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	140	GLY	0	0.022	0.017	29.402	-0.010	-0.010	0.000	0.000	0.000	0.000
128	C	141	LEU	0	-0.012	-0.002	29.470	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	142	LEU	0	0.001	-0.020	25.115	-0.008	-0.008	0.000	0.000	0.000	0.000
130	C	143	VAL	0	0.021	0.000	25.108	-0.017	-0.017	0.000	0.000	0.000	0.000
131	C	144	ILE	0	-0.002	0.007	24.278	-0.015	-0.015	0.000	0.000	0.000	0.000
132	C	145	LYS	1	0.759	0.884	23.324	0.165	0.165	0.000	0.000	0.000	0.000
133	C	146	ILE	0	0.004	-0.005	19.480	-0.011	-0.011	0.000	0.000	0.000	0.000
134	C	147	GLU	-1	-0.851	-0.921	19.479	-0.263	-0.263	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.881	0.925	19.525	0.166	0.166	0.000	0.000	0.000	0.000
136	C	149	ALA	0	0.016	0.014	17.949	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	150	MET	0	0.016	0.025	14.853	-0.055	-0.055	0.000	0.000	0.000	0.000
138	C	151	ARG	1	0.873	0.941	14.580	0.189	0.189	0.000	0.000	0.000	0.000
139	C	152	GLU	-1	-0.959	-0.967	14.929	-0.237	-0.237	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.070	-0.036	10.987	-0.022	-0.022	0.000	0.000	0.000	0.000
141	C	154	THR	0	0.042	0.024	9.919	-0.142	-0.142	0.000	0.000	0.000	0.000
142	C	155	ASP	-1	-0.916	-0.947	6.350	-0.635	-0.635	0.000	0.000	0.000	0.000
143	C	156	LEU	0	-0.101	-0.065	5.118	-0.548	-0.458	-0.001	-0.001	-0.088	0.000
144	C	157	PHE	0	0.028	0.011	6.779	-0.082	-0.082	0.000	0.000	0.000	0.000
145	C	158	GLY	0	-0.038	-0.019	6.927	-0.191	-0.191	0.000	0.000	0.000	0.000
146	C	159	TYR	0	-0.033	-0.020	2.237	-1.449	-0.711	0.904	-0.383	-1.260	0.000
147	C	160	LYS	1	0.904	0.964	4.953	1.638	1.638	0.000	0.000	0.000	0.000
148	C	161	LEU	0	-0.063	-0.042	5.623	-0.520	-0.520	0.000	0.000	0.000	0.000

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