FMO DATABASE

FMODB ID: 3QMJL

Calculation Name: 3CW2-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: M

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	138
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1094293.127815
FMO2-HF: Nuclear repulsion	1037557.172406
FMO2-HF: Total energy	-56735.955409
FMO2-MP2: Total energy	-56895.773682

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(M:2:SER)

Summations of interaction energy for fragment #1(M:2:SER)

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.
-12.777	-7.173	8.078	-6.463	-7.22	-0.033

Interaction energy analysis for fragmet #1(M:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.022

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	M	4	GLU	-1	-0.913	-0.943	3.811	-1.718	0.087	-0.028	-0.889	-0.889	0.000
4	M	5	LYS	1	0.937	0.970	5.687	0.821	0.821	0.000	0.000	0.000	0.000
5	M	6	GLU	-1	-0.804	-0.908	2.082	-3.041	-2.313	7.109	-3.909	-3.928	-0.019
6	M	7	TYR	0	-0.026	-0.016	3.375	-2.206	-1.444	0.044	-0.390	-0.416	-0.003
7	M	8	VAL	0	0.013	0.018	5.436	0.523	0.523	0.000	0.000	0.000	0.000
8	M	9	GLU	-1	-0.781	-0.905	2.854	-10.343	-8.601	0.084	-0.911	-0.915	-0.010
9	M	10	MET	0	-0.110	-0.060	2.429	0.863	1.430	0.869	-0.364	-1.072	-0.001
10	M	11	LEU	0	-0.017	0.006	6.600	0.456	0.456	0.000	0.000	0.000	0.000
11	M	12	ASP	-1	-0.861	-0.944	9.680	-0.858	-0.858	0.000	0.000	0.000	0.000
12	M	13	ARG	1	0.925	0.968	8.606	1.052	1.052	0.000	0.000	0.000	0.000
13	M	14	LEU	0	-0.026	-0.010	11.293	0.167	0.167	0.000	0.000	0.000	0.000
14	M	15	TYR	0	-0.010	-0.038	13.114	0.190	0.190	0.000	0.000	0.000	0.000
15	M	16	SER	0	0.025	0.000	13.647	0.078	0.078	0.000	0.000	0.000	0.000
16	M	17	LYS	1	0.935	0.977	13.342	0.557	0.557	0.000	0.000	0.000	0.000
17	M	18	LEU	0	0.015	0.024	17.107	0.058	0.058	0.000	0.000	0.000	0.000
18	M	19	PRO	0	-0.062	-0.031	17.891	0.061	0.061	0.000	0.000	0.000	0.000
19	M	20	GLU	-1	-0.951	-0.969	20.467	-0.302	-0.302	0.000	0.000	0.000	0.000
20	M	21	LYS	1	0.873	0.907	23.349	0.253	0.253	0.000	0.000	0.000	0.000
21	M	22	GLY	0	-0.019	0.004	22.366	0.014	0.014	0.000	0.000	0.000	0.000
22	M	23	ARG	1	0.973	0.999	21.262	0.361	0.361	0.000	0.000	0.000	0.000
23	M	24	LYS	1	0.864	0.947	23.531	0.287	0.287	0.000	0.000	0.000	0.000
24	M	25	GLU	-1	-0.873	-0.920	26.778	-0.254	-0.254	0.000	0.000	0.000	0.000
25	M	26	GLY	0	0.003	-0.013	29.271	0.001	0.001	0.000	0.000	0.000	0.000
26	M	27	THR	0	-0.018	-0.005	32.869	-0.001	-0.001	0.000	0.000	0.000	0.000
27	M	28	GLN	0	0.018	0.009	33.364	0.011	0.011	0.000	0.000	0.000	0.000
28	M	29	SER	0	-0.076	-0.037	36.399	0.005	0.005	0.000	0.000	0.000	0.000
29	M	30	LEU	0	0.029	0.017	39.063	0.000	0.000	0.000	0.000	0.000	0.000
30	M	31	PRO	0	-0.038	-0.004	40.886	0.005	0.005	0.000	0.000	0.000	0.000
31	M	32	ASN	0	-0.039	-0.035	43.350	0.003	0.003	0.000	0.000	0.000	0.000
32	M	33	MET	0	0.042	0.006	45.935	-0.003	-0.003	0.000	0.000	0.000	0.000
33	M	34	ILE	0	-0.075	-0.024	48.712	0.003	0.003	0.000	0.000	0.000	0.000
34	M	35	ILE	0	0.021	0.015	52.193	-0.001	-0.001	0.000	0.000	0.000	0.000
35	M	36	LEU	0	0.000	0.001	55.129	0.000	0.000	0.000	0.000	0.000	0.000
36	M	37	ASN	0	-0.024	-0.028	57.334	0.003	0.003	0.000	0.000	0.000	0.000
37	M	38	ILE	0	-0.025	0.002	56.760	0.000	0.000	0.000	0.000	0.000	0.000
38	M	39	GLY	0	-0.015	-0.011	60.820	0.001	0.001	0.000	0.000	0.000	0.000
39	M	40	ASN	0	-0.010	0.008	64.346	0.002	0.002	0.000	0.000	0.000	0.000
40	M	41	THR	0	0.034	0.009	63.363	0.001	0.001	0.000	0.000	0.000	0.000
41	M	42	THR	0	-0.013	0.008	60.738	-0.001	-0.001	0.000	0.000	0.000	0.000
42	M	43	ILE	0	0.006	0.008	58.702	0.000	0.000	0.000	0.000	0.000	0.000
43	M	44	ILE	0	-0.052	-0.017	52.108	-0.002	-0.002	0.000	0.000	0.000	0.000
44	M	45	ARG	1	0.955	0.973	51.801	0.070	0.070	0.000	0.000	0.000	0.000
45	M	46	ASN	0	0.068	0.018	53.387	0.003	0.003	0.000	0.000	0.000	0.000
46	M	47	PHE	0	-0.073	-0.034	49.943	-0.004	-0.004	0.000	0.000	0.000	0.000
47	M	48	ALA	0	0.067	0.041	50.791	-0.002	-0.002	0.000	0.000	0.000	0.000
48	M	49	GLU	-1	-0.886	-0.920	50.722	-0.060	-0.060	0.000	0.000	0.000	0.000
49	M	50	TYR	0	-0.072	-0.048	45.498	-0.004	-0.004	0.000	0.000	0.000	0.000
50	M	51	CYS	0	-0.001	-0.005	45.882	-0.004	-0.004	0.000	0.000	0.000	0.000
51	M	52	ASP	-1	-0.837	-0.917	44.981	-0.070	-0.070	0.000	0.000	0.000	0.000
52	M	53	ARG	1	0.881	0.947	39.753	0.102	0.102	0.000	0.000	0.000	0.000
53	M	54	ILE	0	-0.083	-0.034	38.815	-0.005	-0.005	0.000	0.000	0.000	0.000
54	M	55	ARG	1	0.955	0.961	39.981	0.079	0.079	0.000	0.000	0.000	0.000
55	M	56	ARG	1	0.854	0.939	39.102	0.095	0.095	0.000	0.000	0.000	0.000
56	M	57	GLU	-1	-0.892	-0.950	45.203	-0.064	-0.064	0.000	0.000	0.000	0.000
57	M	58	ASP	-1	-0.805	-0.913	48.225	-0.053	-0.053	0.000	0.000	0.000	0.000
58	M	59	LYS	1	0.994	0.978	50.917	0.048	0.048	0.000	0.000	0.000	0.000
59	M	60	ILE	0	-0.017	0.005	43.611	0.000	0.000	0.000	0.000	0.000	0.000
60	M	61	CYS	0	-0.066	-0.056	46.185	0.000	0.000	0.000	0.000	0.000	0.000
61	M	62	MET	0	0.076	0.065	48.160	0.000	0.000	0.000	0.000	0.000	0.000
62	M	63	LYS	1	0.966	0.973	51.711	0.052	0.052	0.000	0.000	0.000	0.000
63	M	64	TYR	0	-0.047	-0.018	46.232	-0.001	-0.001	0.000	0.000	0.000	0.000
64	M	65	LEU	0	0.086	0.027	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
65	M	66	LEU	0	-0.029	0.026	52.287	0.002	0.002	0.000	0.000	0.000	0.000
66	M	67	LYS	1	0.816	0.904	49.003	0.066	0.066	0.000	0.000	0.000	0.000
67	M	68	GLU	-1	-0.877	-0.920	49.369	-0.075	-0.075	0.000	0.000	0.000	0.000
68	M	69	LEU	0	-0.047	-0.023	53.368	0.001	0.001	0.000	0.000	0.000	0.000
69	M	70	ALA	0	0.019	0.005	57.136	0.001	0.001	0.000	0.000	0.000	0.000
70	M	71	ALA	0	-0.042	-0.004	59.569	0.002	0.002	0.000	0.000	0.000	0.000
71	M	72	PRO	0	0.004	-0.041	57.423	-0.002	-0.002	0.000	0.000	0.000	0.000
72	M	73	GLY	0	0.009	0.029	56.875	-0.002	-0.002	0.000	0.000	0.000	0.000
73	M	74	ASN	0	-0.031	-0.052	58.079	0.001	0.001	0.000	0.000	0.000	0.000
74	M	75	VAL	0	0.006	0.004	56.184	-0.002	-0.002	0.000	0.000	0.000	0.000
75	M	76	ASP	-1	-0.914	-0.948	58.267	-0.044	-0.044	0.000	0.000	0.000	0.000
76	M	77	ASP	-1	-0.913	-0.955	59.353	-0.042	-0.042	0.000	0.000	0.000	0.000
77	M	78	LYS	1	0.929	0.979	60.359	0.044	0.044	0.000	0.000	0.000	0.000
78	M	79	GLY	0	0.073	0.021	56.439	-0.002	-0.002	0.000	0.000	0.000	0.000
79	M	80	GLU	-1	-0.977	-0.993	55.788	-0.054	-0.054	0.000	0.000	0.000	0.000
80	M	81	LEU	0	-0.023	0.000	53.516	0.002	0.002	0.000	0.000	0.000	0.000
81	M	82	VAL	0	0.058	0.007	57.052	-0.001	-0.001	0.000	0.000	0.000	0.000
82	M	83	ILE	0	-0.046	-0.020	54.740	0.001	0.001	0.000	0.000	0.000	0.000
83	M	84	GLN	0	0.025	0.006	59.021	0.000	0.000	0.000	0.000	0.000	0.000
84	M	85	GLY	0	-0.033	-0.013	59.617	0.001	0.001	0.000	0.000	0.000	0.000
85	M	86	LYS	1	0.936	0.950	60.642	0.045	0.045	0.000	0.000	0.000	0.000
86	M	87	PHE	0	0.044	0.024	57.112	0.001	0.001	0.000	0.000	0.000	0.000
87	M	88	SER	0	0.026	0.011	56.880	-0.002	-0.002	0.000	0.000	0.000	0.000
88	M	89	SER	0	0.018	0.006	56.697	0.000	0.000	0.000	0.000	0.000	0.000
89	M	90	GLN	0	0.042	0.011	53.546	-0.003	-0.003	0.000	0.000	0.000	0.000
90	M	91	VAL	0	0.035	0.031	51.156	-0.003	-0.003	0.000	0.000	0.000	0.000
91	M	92	ILE	0	0.020	-0.002	51.018	-0.002	-0.002	0.000	0.000	0.000	0.000
92	M	93	ASN	0	0.016	-0.027	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
93	M	94	THR	0	0.028	0.031	46.409	-0.003	-0.003	0.000	0.000	0.000	0.000
94	M	95	LEU	0	-0.010	-0.004	46.092	-0.003	-0.003	0.000	0.000	0.000	0.000
95	M	96	MET	0	-0.109	-0.028	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
96	M	97	GLU	-1	-0.803	-0.893	41.465	-0.114	-0.114	0.000	0.000	0.000	0.000
97	M	98	ARG	1	0.887	0.970	40.564	0.088	0.088	0.000	0.000	0.000	0.000
98	M	99	PHE	0	-0.036	-0.063	38.617	0.006	0.006	0.000	0.000	0.000	0.000
99	M	100	LEU	0	0.040	0.028	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
100	M	101	LYS	1	0.964	0.991	32.661	0.155	0.155	0.000	0.000	0.000	0.000
101	M	102	ALA	0	-0.017	-0.011	34.016	0.004	0.004	0.000	0.000	0.000	0.000
102	M	103	TYR	0	-0.041	-0.024	34.111	0.005	0.005	0.000	0.000	0.000	0.000
103	M	104	VAL	0	0.055	0.019	30.167	0.002	0.002	0.000	0.000	0.000	0.000
104	M	105	GLU	-1	-0.872	-0.917	27.522	-0.223	-0.223	0.000	0.000	0.000	0.000
105	M	106	CYS	0	-0.009	-0.006	29.248	0.007	0.007	0.000	0.000	0.000	0.000
106	M	107	SER	0	0.006	0.001	28.724	-0.009	-0.009	0.000	0.000	0.000	0.000
107	M	108	THR	0	-0.029	-0.012	26.155	0.004	0.004	0.000	0.000	0.000	0.000
108	M	109	CYS	0	-0.068	0.016	26.246	0.000	0.000	0.000	0.000	0.000	0.000
109	M	110	LYS	1	0.840	0.914	25.195	0.232	0.232	0.000	0.000	0.000	0.000
110	M	111	SER	0	0.040	0.007	24.733	0.005	0.005	0.000	0.000	0.000	0.000
111	M	112	LEU	0	-0.060	-0.032	24.808	-0.019	-0.019	0.000	0.000	0.000	0.000
112	M	113	ASP	-1	-0.845	-0.903	28.169	-0.110	-0.110	0.000	0.000	0.000	0.000
113	M	114	THR	0	-0.059	-0.034	31.871	0.000	0.000	0.000	0.000	0.000	0.000
114	M	115	ILE	0	0.043	0.024	33.746	-0.004	-0.004	0.000	0.000	0.000	0.000
115	M	116	LEU	0	-0.019	-0.002	36.257	0.007	0.007	0.000	0.000	0.000	0.000
116	M	117	LYS	1	0.952	0.965	38.467	0.058	0.058	0.000	0.000	0.000	0.000
117	M	118	LYS	1	0.931	0.973	39.175	0.055	0.055	0.000	0.000	0.000	0.000
118	M	119	GLU	-1	-0.917	-0.965	41.101	-0.047	-0.047	0.000	0.000	0.000	0.000
119	M	120	LYS	1	0.933	0.970	43.086	0.047	0.047	0.000	0.000	0.000	0.000
120	M	121	LYS	1	0.955	0.983	41.808	0.057	0.057	0.000	0.000	0.000	0.000
121	M	122	SER	0	-0.002	-0.017	38.626	0.001	0.001	0.000	0.000	0.000	0.000
122	M	123	TRP	0	0.018	0.012	35.456	0.003	0.003	0.000	0.000	0.000	0.000
123	M	124	TYR	0	-0.008	-0.019	34.388	-0.004	-0.004	0.000	0.000	0.000	0.000
124	M	125	ILE	0	-0.008	0.012	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
125	M	126	VAL	0	0.031	0.036	26.541	-0.004	-0.004	0.000	0.000	0.000	0.000
126	M	127	CYM	-1	-0.715	-0.917	27.301	-0.150	-0.150	0.000	0.000	0.000	0.000
127	M	128	LEU	0	-0.124	-0.063	28.958	0.010	0.010	0.000	0.000	0.000	0.000
128	M	129	ALA	0	0.016	0.011	27.573	0.001	0.001	0.000	0.000	0.000	0.000
129	M	130	CYS	0	0.007	-0.001	23.395	0.003	0.003	0.000	0.000	0.000	0.000
130	M	131	GLY	0	-0.030	-0.005	26.335	0.009	0.009	0.000	0.000	0.000	0.000
131	M	132	ALA	0	-0.009	-0.009	23.088	-0.009	-0.009	0.000	0.000	0.000	0.000
132	M	133	GLN	0	0.045	0.021	24.223	-0.019	-0.019	0.000	0.000	0.000	0.000
133	M	134	THR	0	-0.002	-0.003	23.008	0.009	0.009	0.000	0.000	0.000	0.000
134	M	135	PRO	0	0.028	0.006	25.710	-0.003	-0.003	0.000	0.000	0.000	0.000
135	M	136	VAL	0	-0.021	0.006	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
136	M	137	LYS	1	0.990	0.963	31.342	0.038	0.038	0.000	0.000	0.000	0.000
137	M	138	PRO	0	-0.067	-0.025	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
138	M	139	LEU	0	0.063	0.055	27.013	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:2:SER)